Python (my-rdkit-env)
import numpy as npfrom utils import build_datasetimport torchfrom torch.optim import Adamfrom torch.utils.data import DataLoaderfrom utils.MY_GNN import collate_molgraphs, EarlyStopping, run_an_eval_epoch_heterogeneous_return_weight,\ set_random_seed, MGAfrom utils.MY_GNN import pos_weightimport osimport timeimport pandas as pdstart = time.time()os.environ["CUDA_VISIBLE_DEVICES"] = "7"# fix parameters of modelargs = {}args['device'] = "cuda" if torch.cuda.is_available() else "cpu"args['atom_data_field'] = 'atom'args['bond_data_field'] = 'etype'args['classification_metric_name'] = 'roc_auc'args['regression_metric_name'] = 'r2'# model parameterargs['num_epochs'] = 500args['patience'] = 50args['batch_size'] = 128args['mode'] = 'higher'args['in_feats'] = 40args['rgcn_hidden_feats'] = [64, 64]args['classifier_hidden_feats'] = 64args['rgcn_drop_out'] = 0.2args['drop_out'] = 0.2args['lr'] = 3args['weight_decay'] = 5args['loop'] = True# task name (model name)args['task_name'] = 'toxicity' # changeargs['data_name'] = 'toxicity' # changeargs['times'] = 1# selected task, generate select task index, task class, and classification_numargs['select_task_list'] = ['Carcinogenicity', 'Ames Mutagenicity', 'Respiratory toxicity', 'Eye irritation', 'Eye corrosion', 'Cardiotoxicity1', 'Cardiotoxicity5', 'Cardiotoxicity10', 'Cardiotoxicity30', 'CYP1A2', 'CYP2C19', 'CYP2C9', 'CYP2D6', 'CYP3A4', 'NR-AR', 'NR-AR-LBD', 'NR-AhR', 'NR-Aromatase', 'NR-ER', 'NR-ER-LBD', 'NR-PPAR-gamma', 'SR-ARE', 'SR-ATAD5', 'SR-HSE', 'SR-MMP', 'SR-p53', 'Acute oral toxicity (LD50)', 'LC50DM', 'BCF', 'LC50', 'IGC50'] # changeargs['select_task_index'] = []args['classification_num'] = 0args['regression_num'] = 0args['all_task_list'] =['Carcinogenicity', 'Ames Mutagenicity', 'Respiratory toxicity', 'Eye irritation', 'Eye corrosion', 'Cardiotoxicity1', 'Cardiotoxicity5', 'Cardiotoxicity10', 'Cardiotoxicity30', 'CYP1A2', 'CYP2C19', 'CYP2C9', 'CYP2D6', 'CYP3A4', 'NR-AR', 'NR-AR-LBD', 'NR-AhR', 'NR-Aromatase', 'NR-ER', 'NR-ER-LBD', 'NR-PPAR-gamma', 'SR-ARE', 'SR-ATAD5', 'SR-HSE', 'SR-MMP', 'SR-p53', 'Acute oral toxicity (LD50)', 'LC50DM', 'BCF', 'LC50', 'IGC50']# change# generate select task indexfor index, task in enumerate(args['all_task_list']): if task in args['select_task_list']: args['select_task_index'].append(index)# generate classification_numfor task in args['select_task_list']: if task in ['Carcinogenicity', 'Ames Mutagenicity', 'Respiratory toxicity', 'Eye irritation', 'Eye corrosion', 'Cardiotoxicity1', 'Cardiotoxicity5', 'Cardiotoxicity10', 'Cardiotoxicity30', 'CYP1A2', 'CYP2C19', 'CYP2C9', 'CYP2D6', 'CYP3A4', 'NR-AR', 'NR-AR-LBD', 'NR-AhR', 'NR-Aromatase', 'NR-ER', 'NR-ER-LBD', 'NR-PPAR-gamma', 'SR-ARE', 'SR-ATAD5', 'SR-HSE', 'SR-MMP', 'SR-p53', 'Hepatotoxicity']: args['classification_num'] = args['classification_num'] + 1 if task in ['Acute oral toxicity (LD50)', 'LC50DM', 'BCF', 'LC50', 'IGC50', 'Urinary_tract_toxicity']: args['regression_num'] = args['regression_num'] + 1# generate classification_numif args['classification_num'] != 0 and args['regression_num'] != 0: args['task_class'] = 'classification_regression'if args['classification_num'] != 0 and args['regression_num'] == 0: args['task_class'] = 'classification'if args['classification_num'] == 0 and args['regression_num'] != 0: args['task_class'] = 'regression'args['bin_path'] = '../data/' + args['data_name'] + '.bin'args['group_path'] = '../data/' + args['data_name'] + '_group.csv'result_pd = pd.DataFrame(columns=args['select_task_list'] + ['group'] + args['select_task_list'] + ['group'] + args['select_task_list'] + ['group'])all_times_train_result = []all_times_val_result = []all_times_test_result = []for time_id in range(args['times']): set_random_seed(2020 + time_id) one_time_train_result = [] one_time_val_result = [] one_time_test_result = [] print('***************************************************************************************************') print('{}, {}/{} time'.format(args['task_name'], time_id + 1, args['times'])) print('***************************************************************************************************') train_set, val_set, test_set, task_number = build_dataset.load_graph_from_csv_bin_for_splited( bin_path=args['bin_path'], group_path=args['group_path'], select_task_index=args['select_task_index'] ) print("Molecule graph generation is complete !") train_loader = DataLoader(dataset=train_set, batch_size=args['batch_size'], shuffle=True, collate_fn=collate_molgraphs) val_loader = DataLoader(dataset=val_set, batch_size=args['batch_size'], shuffle=True, collate_fn=collate_molgraphs) test_loader = DataLoader(dataset=test_set, batch_size=args['batch_size'], collate_fn=collate_molgraphs) pos_weight_np = pos_weight(train_set, classification_num=args['classification_num']) loss_criterion_c = torch.nn.BCEWithLogitsLoss(reduction='none', pos_weight=pos_weight_np.to(args['device'])) loss_criterion_r = torch.nn.MSELoss(reduction='none') model = MGA(in_feats=args['in_feats'], rgcn_hidden_feats=args['rgcn_hidden_feats'], n_tasks=31, rgcn_drop_out=args['rgcn_drop_out'], classifier_hidden_feats=args['classifier_hidden_feats'], dropout=args['drop_out'], loop=args['loop'], return_weight=True) optimizer = Adam(model.parameters(), lr=10 ** -args['lr'], weight_decay=10 ** -args['weight_decay']) stopper = EarlyStopping(patience=args['patience'], task_name=args['task_name'], mode=args['mode']) model.to(args['device']) stopper.load_checkpoint(model) # selected test molecules selected_data = pd.read_csv('data for interpretation/Acute oral toxicity (LD50)_test_for_interpretation.csv') selected_mol_list = selected_data['smiles'].tolist() # visual test set run_an_eval_epoch_heterogeneous_return_weight(args, model, test_loader, vis_list=selected_mol_list)Using backend: pytorch
*************************************************************************************************** toxicity, 1/1 time *************************************************************************************************** 41496 4924 8253 31 Molecule graph generation is complete ! Tasks: 0 Carcinogenicity ********************** Predict values: tensor(0.8186) True values: tensor(0.) ClCCOCCCl
Tasks: 0 Carcinogenicity ********************** Predict values: tensor(0.3781) True values: tensor(0.) CCOC(=O)c1ccccc1C(=O)OCC
Tasks: 0 Carcinogenicity ********************** Predict values: tensor(0.8151) True values: tensor(1.) Cc1cc(=O)[nH]c(=S)[nH]1
Tasks: 0 Carcinogenicity ********************** Predict values: tensor(0.6694) True values: tensor(1.) c1ccc(-c2ccccc2)cc1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.5613) True values: tensor(1.) COP(=S)(OC)Oc1ccc([N+](=O)[O-])cc1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.7567) True values: tensor(1.) Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.6132) True values: tensor(1.) Nc1c(Cl)cc([N+](=O)[O-])cc1Cl
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8355) True values: tensor(1.) Cc1c([N+](=O)[O-])cc(N)cc1[N+](=O)[O-]
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.7263) True values: tensor(1.) O=[N+]([O-])c1ccc2ccccc2c1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.7586) True values: tensor(1.) O=[N+]([O-])c1cccc([N+](=O)[O-])c1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.7996) True values: tensor(1.) Cc1ccc(N)cc1[N+](=O)[O-]
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.6076) True values: tensor(1.) CC(Cl)(Cl)[N+](=O)[O-]
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.7005) True values: tensor(1.) Nc1ccc(O)c([N+](=O)[O-])c1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8714) True values: tensor(1.) Cc1c(N)cc([N+](=O)[O-])cc1[N+](=O)[O-]
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.3094) True values: tensor(0.) O=[N+]([O-])c1ccc(Oc2c(Cl)cc(Cl)cc2Cl)cc1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.0638) True values: tensor(0.) O=[N+]([O-])c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.3902) True values: tensor(0.) O=[N+]([O-])c1ccccc1O
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.4161) True values: tensor(0.) O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Cl
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.0948) True values: tensor(0.) CC(C)NCC(O)COc1cccc2c1OCC(O[N+](=O)[O-])C2
Tasks: 2 Respiratory toxicity ********************** Predict values: tensor(0.1030) True values: tensor(0.) CCOC(=O)c1ccccc1C(=O)OCC
Tasks: 2 Respiratory toxicity ********************** Predict values: tensor(0.2375) True values: tensor(0.) O=C(O)Cc1ccc2c(c1)OCc1ccccc1C2=O
Tasks: 2 Respiratory toxicity ********************** Predict values: tensor(0.9192) True values: tensor(0.) CCN(CC)CCN1C(=O)CN=C(c2ccccc2F)c2cc(Cl)ccc21
Tasks: 3 Eye irritation ********************** Predict values: tensor(0.9812) True values: tensor(1.) CC(C)Cl
Tasks: 3 Eye irritation ********************** Predict values: tensor(0.9798) True values: tensor(1.) COC(C)(C)C
Tasks: 3 Eye irritation ********************** Predict values: tensor(0.9839) True values: tensor(1.) CC(C#N)CCC#N
Tasks: 3 Eye irritation ********************** Predict values: tensor(0.9711) True values: tensor(1.) CCC(C)OC(C)=O
Tasks: 3 Eye irritation ********************** Predict values: tensor(0.9816) True values: tensor(1.) CC(C)c1ccccc1
Tasks: 3 Eye irritation ********************** Predict values: tensor(0.9510) True values: tensor(1.) OCCc1ccccc1
Tasks: 3 Eye irritation ********************** Predict values: tensor(0.9727) True values: tensor(1.) C=CC(=O)OCCCC
Tasks: 3 Eye irritation ********************** Predict values: tensor(0.8142) True values: tensor(1.) NC(=O)Nc1ccccc1
Tasks: 3 Eye irritation ********************** Predict values: tensor(0.9749) True values: tensor(1.) C=Cc1ccccc1Cl
Tasks: 3 Eye irritation ********************** Predict values: tensor(0.9580) True values: tensor(1.) Brc1c[nH]cn1
Tasks: 3 Eye irritation ********************** Predict values: tensor(0.9659) True values: tensor(1.) CC(C)c1ccc(CO)cc1
Tasks: 3 Eye irritation ********************** Predict values: tensor(0.9646) True values: tensor(1.) O=C(O)COc1ccccc1
Tasks: 3 Eye irritation ********************** Predict values: tensor(0.7922) True values: tensor(1.) Cc1cc(=O)oc2cc(O)ccc12
Tasks: 3 Eye irritation ********************** Predict values: tensor(0.9369) True values: tensor(1.) Oc1cc(Cl)c(Cl)cc1Cl
Tasks: 3 Eye irritation ********************** Predict values: tensor(0.9451) True values: tensor(1.) Nc1c(Cl)cc([N+](=O)[O-])cc1Cl
Tasks: 3 Eye irritation ********************** Predict values: tensor(0.1980) True values: tensor(1.) CN(C)Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
Tasks: 3 Eye irritation ********************** Predict values: tensor(0.9548) True values: tensor(1.) O=C(C(Cl)(Cl)Cl)C(Cl)(Cl)Cl
Tasks: 3 Eye irritation ********************** Predict values: tensor(0.6029) True values: tensor(0.) CN(CCCl)CCCl
Tasks: 3 Eye irritation ********************** Predict values: tensor(0.0720) True values: tensor(0.) CNCCC=C1c2ccccc2CCc2ccccc21
Tasks: 3 Eye irritation ********************** Predict values: tensor(0.1199) True values: tensor(0.) CC(C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12
Tasks: 3 Eye irritation ********************** Predict values: tensor(0.0149) True values: tensor(0.) CC(C1=C(CCN(C)C)Cc2ccccc21)c1ccccn1
Tasks: 3 Eye irritation ********************** Predict values: tensor(0.0511) True values: tensor(0.) CC(CN(C)C)CN1c2ccccc2Sc2ccccc21
Tasks: 3 Eye irritation ********************** Predict values: tensor(0.1234) True values: tensor(0.) O=C(OCC(O)CO)c1ccccc1Nc1ccnc2c(C(F)(F)F)cccc12
Tasks: 3 Eye irritation ********************** Predict values: tensor(0.0152) True values: tensor(0.) CCCCCCCCCC(=O)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1
Tasks: 4 Eye corrosion ********************** Predict values: tensor(0.9886) True values: tensor(1.) C#CCN
Tasks: 4 Eye corrosion ********************** Predict values: tensor(0.9911) True values: tensor(1.) O=CCCl
Tasks: 4 Eye corrosion ********************** Predict values: tensor(0.9822) True values: tensor(1.) C=CCNCC=C
Tasks: 4 Eye corrosion ********************** Predict values: tensor(0.9607) True values: tensor(1.) CC(C)(C)NCCO
Tasks: 4 Eye corrosion ********************** Predict values: tensor(0.9881) True values: tensor(1.) NCc1cccc(CN)c1
Tasks: 4 Eye corrosion ********************** Predict values: tensor(0.9906) True values: tensor(1.) O=C(Cl)c1ccccc1
Tasks: 4 Eye corrosion ********************** Predict values: tensor(0.9897) True values: tensor(1.) C=C(C)c1cccc(C(C)(C)N=C=O)c1
Tasks: 4 Eye corrosion ********************** Predict values: tensor(0.0122) True values: tensor(0.) OC1COC2C(O)COC12
Tasks: 4 Eye corrosion ********************** Predict values: tensor(0.5824) True values: tensor(0.) CN(CCCl)CCCl
Tasks: 4 Eye corrosion ********************** Predict values: tensor(0.0511) True values: tensor(0.) CCC1(CC)C(=O)NCC(C)C1=O
Tasks: 4 Eye corrosion ********************** Predict values: tensor(0.0702) True values: tensor(0.) CC(C)(N)Cc1ccc(Cl)cc1
Tasks: 4 Eye corrosion ********************** Predict values: tensor(0.1148) True values: tensor(0.) FC(F)OC(F)(F)C(F)Cl
Tasks: 4 Eye corrosion ********************** Predict values: tensor(0.0096) True values: tensor(0.) C=CCC1(C(C)CC)C(=O)NC(=O)NC1=O
Tasks: 4 Eye corrosion ********************** Predict values: tensor(0.0138) True values: tensor(0.) CC(C(=O)O)c1ccc2c(c1)Cc1cccnc1O2
Tasks: 4 Eye corrosion ********************** Predict values: tensor(0.0093) True values: tensor(0.) CC1COC2(c3ccccc3Cl)c3cc(Cl)ccc3NC(=O)CN12
Tasks: 4 Eye corrosion ********************** Predict values: tensor(0.0061) True values: tensor(0.) CCN(CC)C(=O)C1CN2CCc3cc(OC)c(OC)cc3C2CC1OC(C)=O
Tasks: 4 Eye corrosion ********************** Predict values: tensor(0.0088) True values: tensor(0.) CCCCCCCCCC(=O)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1
Tasks: 5 Cardiotoxicity1 ********************** Predict values: tensor(0.3173) True values: tensor(0.) CN(C)CCOc1ccccc1Cc1ccccc1
Tasks: 6 Cardiotoxicity5 ********************** Predict values: tensor(0.7342) True values: tensor(1.) CN(C)CCOc1ccccc1Cc1ccccc1
Tasks: 7 Cardiotoxicity10 ********************** Predict values: tensor(0.8053) True values: tensor(1.) CN(C)CCOc1ccccc1Cc1ccccc1
Tasks: 8 Cardiotoxicity30 ********************** Predict values: tensor(0.7348) True values: tensor(1.) CN(C)CCOc1ccccc1Cc1ccccc1
Tasks: 5 Cardiotoxicity1 ********************** Predict values: tensor(0.0641) True values: tensor(0.) COC(=O)C1=C(C)NC(C)=C(C(=O)OCC(C)C)C1c1ccccc1[N+](=O)[O-]
Tasks: 6 Cardiotoxicity5 ********************** Predict values: tensor(0.3289) True values: tensor(1.) COC(=O)C1=C(C)NC(C)=C(C(=O)OCC(C)C)C1c1ccccc1[N+](=O)[O-]
Tasks: 7 Cardiotoxicity10 ********************** Predict values: tensor(0.4193) True values: tensor(1.) COC(=O)C1=C(C)NC(C)=C(C(=O)OCC(C)C)C1c1ccccc1[N+](=O)[O-]
Tasks: 8 Cardiotoxicity30 ********************** Predict values: tensor(0.1952) True values: tensor(1.) COC(=O)C1=C(C)NC(C)=C(C(=O)OCC(C)C)C1c1ccccc1[N+](=O)[O-]
Tasks: 5 Cardiotoxicity1 ********************** Predict values: tensor(0.3926) True values: tensor(0.) Nc1c2c(nc3ccccc13)CCCC2
Tasks: 6 Cardiotoxicity5 ********************** Predict values: tensor(0.4763) True values: tensor(1.) Nc1c2c(nc3ccccc13)CCCC2
Tasks: 7 Cardiotoxicity10 ********************** Predict values: tensor(0.7311) True values: tensor(1.) Nc1c2c(nc3ccccc13)CCCC2
Tasks: 8 Cardiotoxicity30 ********************** Predict values: tensor(0.2512) True values: tensor(0.) Nc1c2c(nc3ccccc13)CCCC2
Tasks: 5 Cardiotoxicity1 ********************** Predict values: tensor(0.8399) True values: tensor(0.) CC(CN(C)C)CN1c2ccccc2Sc2ccccc21
Tasks: 6 Cardiotoxicity5 ********************** Predict values: tensor(0.8820) True values: tensor(1.) CC(CN(C)C)CN1c2ccccc2Sc2ccccc21
Tasks: 7 Cardiotoxicity10 ********************** Predict values: tensor(0.8833) True values: tensor(1.) CC(CN(C)C)CN1c2ccccc2Sc2ccccc21
Tasks: 8 Cardiotoxicity30 ********************** Predict values: tensor(0.9094) True values: tensor(0.) CC(CN(C)C)CN1c2ccccc2Sc2ccccc21
Tasks: 5 Cardiotoxicity1 ********************** Predict values: tensor(0.1146) True values: tensor(0.) CCCN(CCC)C(=O)C(CCC(=O)O)NC(=O)c1ccccc1
Tasks: 6 Cardiotoxicity5 ********************** Predict values: tensor(0.1734) True values: tensor(0.) CCCN(CCC)C(=O)C(CCC(=O)O)NC(=O)c1ccccc1
Tasks: 7 Cardiotoxicity10 ********************** Predict values: tensor(0.1601) True values: tensor(1.) CCCN(CCC)C(=O)C(CCC(=O)O)NC(=O)c1ccccc1
Tasks: 8 Cardiotoxicity30 ********************** Predict values: tensor(0.1297) True values: tensor(0.) CCCN(CCC)C(=O)C(CCC(=O)O)NC(=O)c1ccccc1
Tasks: 5 Cardiotoxicity1 ********************** Predict values: tensor(0.4530) True values: tensor(0.) CCOC(=O)C1(c2ccccc2)CCN(CCC(C#N)(c2ccccc2)c2ccccc2)CC1
Tasks: 6 Cardiotoxicity5 ********************** Predict values: tensor(0.8912) True values: tensor(0.) CCOC(=O)C1(c2ccccc2)CCN(CCC(C#N)(c2ccccc2)c2ccccc2)CC1
Tasks: 7 Cardiotoxicity10 ********************** Predict values: tensor(0.7209) True values: tensor(1.) CCOC(=O)C1(c2ccccc2)CCN(CCC(C#N)(c2ccccc2)c2ccccc2)CC1
Tasks: 8 Cardiotoxicity30 ********************** Predict values: tensor(0.8239) True values: tensor(0.) CCOC(=O)C1(c2ccccc2)CCN(CCC(C#N)(c2ccccc2)c2ccccc2)CC1
Tasks: 5 Cardiotoxicity1 ********************** Predict values: tensor(0.6307) True values: tensor(0.) CNCCC=C1c2ccccc2CCc2ccccc21
Tasks: 6 Cardiotoxicity5 ********************** Predict values: tensor(0.8151) True values: tensor(0.) CNCCC=C1c2ccccc2CCc2ccccc21
Tasks: 7 Cardiotoxicity10 ********************** Predict values: tensor(0.8264) True values: tensor(1.) CNCCC=C1c2ccccc2CCc2ccccc21
Tasks: 8 Cardiotoxicity30 ********************** Predict values: tensor(0.5701) True values: tensor(0.) CNCCC=C1c2ccccc2CCc2ccccc21
Tasks: 5 Cardiotoxicity1 ********************** Predict values: tensor(0.0480) True values: tensor(0.) CC(=O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O
Tasks: 6 Cardiotoxicity5 ********************** Predict values: tensor(0.2989) True values: tensor(0.) CC(=O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O
Tasks: 7 Cardiotoxicity10 ********************** Predict values: tensor(0.2619) True values: tensor(1.) CC(=O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O
Tasks: 8 Cardiotoxicity30 ********************** Predict values: tensor(0.4536) True values: tensor(0.) CC(=O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O
Tasks: 5 Cardiotoxicity1 ********************** Predict values: tensor(0.7820) True values: tensor(0.) CN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1
Tasks: 6 Cardiotoxicity5 ********************** Predict values: tensor(0.8918) True values: tensor(0.) CN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1
Tasks: 7 Cardiotoxicity10 ********************** Predict values: tensor(0.8923) True values: tensor(1.) CN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1
Tasks: 8 Cardiotoxicity30 ********************** Predict values: tensor(0.8198) True values: tensor(0.) CN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.7508) True values: tensor(0.) C#CCOS(=O)OC1CCCCC1Oc1ccc(C(C)(C)C)cc1
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.1924) True values: tensor(0.) C(=NC1CCCCC1)=NC1CCCCC1
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.0243) True values: tensor(0.) C(CCOCC1CO1)COCC1CO1
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.1191) True values: tensor(0.) C/C=C/c1ccc(O)c(OC)c1
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.1490) True values: tensor(0.) C=C(Cl)CCl
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.0187) True values: tensor(0.) C=CC(=O)OCC(C)C
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.0302) True values: tensor(1.) C=CC(=O)OCC(CO)(COC(=O)C=C)COC(=O)C=C
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.0260) True values: tensor(0.) C=CC(=O)OCCCC
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.0077) True values: tensor(0.) C=CC(=O)OCCN(C)C
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.0394) True values: tensor(0.) C=Cc1ccccc1Cl
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.4989) True values: tensor(0.) C=CCc1ccc(OC)c(OC)c1
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.2854) True values: tensor(0.) C=CCSCC=C
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.7896) True values: tensor(0.) C1=CC2C3C=CC(C3)C2C1
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.0312) True values: tensor(0.) c1ccc(-c2ccccc2)cc1
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.1064) True values: tensor(0.) C1CCC(NC2CCCCC2)CC1
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.2986) True values: tensor(0.) c1ccc2c(c1)-c1cccc3cccc-2c13
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.1501) True values: tensor(0.) c1ccc2c(c1)CCCC2
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.0156) True values: tensor(0.) c1ccccc1
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.0073) True values: tensor(0.) C1CCN2C[C@@H]3C[C@@H](CN4CCCC[C@H]34)[C@@H]2C1
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.0581) True values: tensor(0.) c1ccncc1
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.0226) True values: tensor(0.) CC(=O)CCc1ccccc1
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.0137) True values: tensor(0.) CC(=O)OCCC(C)C
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.0142) True values: tensor(0.) CC(C#N)CCC#N
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.0330) True values: tensor(0.) CC(C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.0475) True values: tensor(0.) CC(C)(C)OOC(=O)c1ccccc1
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.0499) True values: tensor(0.) CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(=O)O
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.0302) True values: tensor(0.) CC(C)=CCl
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.0134) True values: tensor(0.) CC(C)C#N
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.0474) True values: tensor(0.) CC(C)c1ccccc1
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.0125) True values: tensor(0.) CC(C)CCON=O
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.1238) True values: tensor(0.) CC(C)N(C(=O)CCl)c1ccccc1
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.0095) True values: tensor(0.) CC(C)NC(C)C
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.0671) True values: tensor(0.) CC(C)Nc1nc(Cl)nc(NC(C)C)n1
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.1173) True values: tensor(0.) CC(C)OC(=O)Nc1cccc(Cl)c1
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.0042) True values: tensor(0.) CC(O)C(=O)O
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.0061) True values: tensor(0.) CC(O)CO
Tasks: 10 CYP2C19 ********************** Predict values: tensor(0.6410) True values: tensor(1.) CC1(C)NC(=O)N(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C1=O
Tasks: 12 CYP2D6 ********************** Predict values: tensor(0.1075) True values: tensor(0.) CC1(C)NC(=O)N(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C1=O
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.0076) True values: tensor(0.) CC1(N)CCC(C(C)(C)N)CC1
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.2794) True values: tensor(0.) CC1=CC(=O)c2c(O)cccc2C1=O
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.0514) True values: tensor(0.) CC12CCC(CC1)C(C)(C)O2
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.7307) True values: tensor(0.) Cc1c[nH]cn1
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.1311) True values: tensor(0.) Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.0470) True values: tensor(0.) Cc1ccc(C#N)cc1
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.0052) True values: tensor(0.) Cc1cccc(C(=O)O)c1O
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.0640) True values: tensor(0.) Cc1cccc(C)c1
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.0729) True values: tensor(0.) Cc1cccc(C)c1N
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.0440) True values: tensor(0.) Cc1cccc(C)c1O
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.0641) True values: tensor(0.) Cc1cccc(N)c1C
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.0477) True values: tensor(0.) Cc1ccccc1OCC1CO1
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.1374) True values: tensor(0.) Cc1cccnc1
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.0130) True values: tensor(0.) CCBr
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.1258) True values: tensor(0.) CCC(C)(C)c1ccc(O)cc1
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.0099) True values: tensor(0.) CCC(C)=O
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.0083) True values: tensor(0.) CCC=O
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.5574) True values: tensor(0.) CCc1cccc(C)c1N(C(=O)CCl)C(C)COC
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.0163) True values: tensor(0.) CCCC(O)C(CC)CO
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.0666) True values: tensor(0.) CCCCC(CC)COCC1CO1
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.4732) True values: tensor(1.) CCCCCCc1ccc(O)cc1O
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.5208) True values: tensor(0.) CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.0117) True values: tensor(0.) CCCCN(CCO)CCCC
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.4093) True values: tensor(0.) CCCCOc1ccc(CC(=O)NO)cc1
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.0071) True values: tensor(0.) CCCN(CCC)C(=O)C(CCC(=O)O)NC(=O)c1ccccc1
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.0128) True values: tensor(0.) CCCOCC(C)OCC(C)O
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.0128) True values: tensor(0.) CCN(N=O)C(N)=O
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.0585) True values: tensor(0.) CCNc1nc(Cl)nc(NC(C)C)n1
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.0214) True values: tensor(0.) CCNCC
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.0597) True values: tensor(0.) CCOC(=O)c1ccccc1C(=O)OCC
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.0679) True values: tensor(0.) CCOC(=O)c1ccccc1N
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.0264) True values: tensor(0.) CCOP(=O)(OCC)OCC
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.0660) True values: tensor(0.) Cl/C=C/CCl
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.1020) True values: tensor(0.) ClC(Cl)(Cl)c1ccccc1
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.1924) True values: tensor(0.) ClC(Cl)C(Cl)Cl
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.1549) True values: tensor(0.) Clc1cccc(Cl)c1Cl
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.0828) True values: tensor(0.) Clc1cccc2ccccc12
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.0162) True values: tensor(0.) Clc1nc(Cl)nc(Cl)n1
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.2192) True values: tensor(0.) ClCC(Cl)CCl
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.0457) True values: tensor(0.) ClCC1CO1
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.0444) True values: tensor(0.) ClCCOCCCl
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.0383) True values: tensor(0.) ClCCOCOCCCl
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.1167) True values: tensor(0.) ClCCOP(OCCCl)OCCCl
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.1819) True values: tensor(0.) CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.0033) True values: tensor(0.) CN(C)CCCCCCN(C)C
Tasks: 9 CYP1A2 ********************** Predict values: tensor(0.0360) True values: tensor(1.) CN[C@@H](C)[C@@H](O)c1ccccc1
Tasks: 10 CYP2C19 ********************** Predict values: tensor(0.0469) True values: tensor(1.) CN[C@@H](C)[C@@H](O)c1ccccc1
Tasks: 11 CYP2C9 ********************** Predict values: tensor(0.0200) True values: tensor(1.) CN[C@@H](C)[C@@H](O)c1ccccc1
Tasks: 12 CYP2D6 ********************** Predict values: tensor(0.6829) True values: tensor(1.) CN[C@@H](C)[C@@H](O)c1ccccc1
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.0151) True values: tensor(1.) CN[C@@H](C)[C@@H](O)c1ccccc1
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.0172) True values: tensor(0.) CN1CCC[C@H]1c1cccnc1
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.1743) True values: tensor(0.) CNC(=O)CSP(=S)(OC)OC
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.1142) True values: tensor(0.) CNC(=O)Oc1cccc2c1OC(C)(C)C2
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.0643) True values: tensor(0.) CNC(=O)Oc1ccccc1OC(C)C
Tasks: 11 CYP2C9 ********************** Predict values: tensor(0.1245) True values: tensor(0.) CNCCC=C1c2ccccc2CCc2ccccc21
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.0561) True values: tensor(0.) COC(=O)c1ccc(C)cc1
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.0219) True values: tensor(0.) COC(C)(C)C
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.0740) True values: tensor(0.) COc1ccccc1N
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.6732) True values: tensor(1.) COP(=S)(OC)Oc1ccc([N+](=O)[O-])cc1
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.0401) True values: tensor(0.) FC(F)(F)c1ccccc1
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.0174) True values: tensor(0.) N#CC1(O)CCCCC1
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.0085) True values: tensor(0.) N#CCCC#N
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.0199) True values: tensor(0.) N#CSCSC#N
Tasks: 9 CYP1A2 ********************** Predict values: tensor(0.0738) True values: tensor(0.) N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O
Tasks: 10 CYP2C19 ********************** Predict values: tensor(0.0638) True values: tensor(0.) N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O
Tasks: 11 CYP2C9 ********************** Predict values: tensor(0.0345) True values: tensor(0.) N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O
Tasks: 12 CYP2D6 ********************** Predict values: tensor(0.0669) True values: tensor(0.) N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.0107) True values: tensor(0.) NC(=O)c1ccc([N+](=O)[O-])cc1
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.0130) True values: tensor(0.) NC(=O)NC(=O)Cc1ccccc1
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.0294) True values: tensor(0.) Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.4668) True values: tensor(0.) Nc1c(Cl)cc([N+](=O)[O-])cc1Cl
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.2373) True values: tensor(0.) Nc1cc(Cl)ccc1Cl
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.0819) True values: tensor(0.) Nc1ccc(Cl)cc1
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.0956) True values: tensor(0.) Nc1ccc(O)c([N+](=O)[O-])c1
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.0939) True values: tensor(0.) Nc1cccc(C(F)(F)F)c1
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.0048) True values: tensor(0.) Nc1ccccc1C(=O)O
Tasks: 10 CYP2C19 ********************** Predict values: tensor(0.0884) True values: tensor(0.) Nc1nc(N)c2nc(-c3ccccc3)c(N)nc2n1
Tasks: 12 CYP2D6 ********************** Predict values: tensor(0.0183) True values: tensor(0.) Nc1nc(N)c2nc(-c3ccccc3)c(N)nc2n1
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.0083) True values: tensor(0.) NCCNCCNCCN
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.3956) True values: tensor(0.) NNC(N)=S
Tasks: 9 CYP1A2 ********************** Predict values: tensor(0.0338) True values: tensor(0.) NS(=O)(=O)c1cc2c(cc1Cl)N=CNS2(=O)=O
Tasks: 10 CYP2C19 ********************** Predict values: tensor(0.0653) True values: tensor(0.) NS(=O)(=O)c1cc2c(cc1Cl)N=CNS2(=O)=O
Tasks: 11 CYP2C9 ********************** Predict values: tensor(0.0677) True values: tensor(0.) NS(=O)(=O)c1cc2c(cc1Cl)N=CNS2(=O)=O
Tasks: 12 CYP2D6 ********************** Predict values: tensor(0.0309) True values: tensor(0.) NS(=O)(=O)c1cc2c(cc1Cl)N=CNS2(=O)=O
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.2991) True values: tensor(0.) O=[N+]([O-])c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.0800) True values: tensor(0.) O=[N+]([O-])c1ccc(Cl)cc1
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.0544) True values: tensor(0.) O=[N+]([O-])c1cccc([N+](=O)[O-])c1
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.0351) True values: tensor(0.) O=[N+]([O-])c1ccccc1O
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.9561) True values: tensor(1.) O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCCC1
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.0613) True values: tensor(0.) O=C(CCl)c1ccccc1
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.0372) True values: tensor(0.) O=C(Cl)OCc1ccccc1
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.0079) True values: tensor(0.) O=C(O)C(Cl)Cl
Tasks: 9 CYP1A2 ********************** Predict values: tensor(0.5153) True values: tensor(0.) O=C(O)c1nn(Cc2ccc(Cl)cc2Cl)c2ccccc12
Tasks: 10 CYP2C19 ********************** Predict values: tensor(0.5408) True values: tensor(0.) O=C(O)c1nn(Cc2ccc(Cl)cc2Cl)c2ccccc12
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.0538) True values: tensor(0.) O=C(O)COc1cc(Cl)c(Cl)cc1Cl
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.0055) True values: tensor(0.) O=C(O)COc1ccccc1
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.0337) True values: tensor(0.) O=C(Oc1ccccc1)c1ccccc1O
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.6836) True values: tensor(1.) O=C1C2(Cl)C3(Cl)C4(Cl)C(Cl)(Cl)C5(Cl)C3(Cl)C1(Cl)C5(Cl)C24Cl
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.0285) True values: tensor(0.) O=C1CCc2ccccc2O1
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.0128) True values: tensor(0.) O=Cc1ccccc1
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.0664) True values: tensor(0.) O=NN(c1ccccc1)c1ccccc1
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.0161) True values: tensor(0.) O=NN1CCCCC1
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.1993) True values: tensor(0.) O=P(OCCCl)(OCCCl)OCCCl
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.0477) True values: tensor(0.) Oc1c(Br)c(Br)c(Br)c(Br)c1Br
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.2728) True values: tensor(0.) Oc1cc(Cl)c(Cl)cc1Cl
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.0426) True values: tensor(0.) OCC(Cl)CCl
Tasks: 9 CYP1A2 ********************** Predict values: tensor(0.1824) True values: tensor(0.) OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1
Tasks: 10 CYP2C19 ********************** Predict values: tensor(0.2840) True values: tensor(1.) OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1
Tasks: 11 CYP2C9 ********************** Predict values: tensor(0.8356) True values: tensor(1.) OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1
Tasks: 12 CYP2D6 ********************** Predict values: tensor(0.2294) True values: tensor(1.) OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1
Tasks: 14 NR-AR ********************** Predict values: tensor(0.2300) True values: tensor(0.) c1ccc(-c2ccccc2)cc1
Tasks: 15 NR-AR-LBD ********************** Predict values: tensor(0.0127) True values: tensor(0.) c1ccc(-c2ccccc2)cc1
Tasks: 16 NR-AhR ********************** Predict values: tensor(0.5027) True values: tensor(0.) c1ccc(-c2ccccc2)cc1
Tasks: 17 NR-Aromatase ********************** Predict values: tensor(0.0398) True values: tensor(0.) c1ccc(-c2ccccc2)cc1
Tasks: 18 NR-ER ********************** Predict values: tensor(0.8683) True values: tensor(0.) c1ccc(-c2ccccc2)cc1
Tasks: 19 NR-ER-LBD ********************** Predict values: tensor(0.2885) True values: tensor(0.) c1ccc(-c2ccccc2)cc1
Tasks: 20 NR-PPAR-gamma ********************** Predict values: tensor(0.0078) True values: tensor(0.) c1ccc(-c2ccccc2)cc1
Tasks: 21 SR-ARE ********************** Predict values: tensor(0.4517) True values: tensor(0.) c1ccc(-c2ccccc2)cc1
Tasks: 22 SR-ATAD5 ********************** Predict values: tensor(0.5200) True values: tensor(0.) c1ccc(-c2ccccc2)cc1
Tasks: 23 SR-HSE ********************** Predict values: tensor(0.0137) True values: tensor(0.) c1ccc(-c2ccccc2)cc1
Tasks: 24 SR-MMP ********************** Predict values: tensor(0.5367) True values: tensor(0.) c1ccc(-c2ccccc2)cc1
Tasks: 25 SR-p53 ********************** Predict values: tensor(0.0138) True values: tensor(0.) c1ccc(-c2ccccc2)cc1
Tasks: 14 NR-AR ********************** Predict values: tensor(0.2660) True values: tensor(0.) CCCCCCCCCC=O
Tasks: 15 NR-AR-LBD ********************** Predict values: tensor(0.0023) True values: tensor(0.) CCCCCCCCCC=O
Tasks: 16 NR-AhR ********************** Predict values: tensor(0.0101) True values: tensor(0.) CCCCCCCCCC=O
Tasks: 17 NR-Aromatase ********************** Predict values: tensor(0.1531) True values: tensor(0.) CCCCCCCCCC=O
Tasks: 19 NR-ER-LBD ********************** Predict values: tensor(0.0238) True values: tensor(0.) CCCCCCCCCC=O
Tasks: 21 SR-ARE ********************** Predict values: tensor(0.0759) True values: tensor(0.) CCCCCCCCCC=O
Tasks: 22 SR-ATAD5 ********************** Predict values: tensor(0.3621) True values: tensor(0.) CCCCCCCCCC=O
Tasks: 23 SR-HSE ********************** Predict values: tensor(0.2202) True values: tensor(0.) CCCCCCCCCC=O
Tasks: 24 SR-MMP ********************** Predict values: tensor(0.1412) True values: tensor(0.) CCCCCCCCCC=O
Tasks: 25 SR-p53 ********************** Predict values: tensor(0.2063) True values: tensor(0.) CCCCCCCCCC=O
Tasks: 14 NR-AR ********************** Predict values: tensor(0.0511) True values: tensor(0.) CC(C)OC(=O)Nc1cccc(Cl)c1
Tasks: 15 NR-AR-LBD ********************** Predict values: tensor(0.0028) True values: tensor(0.) CC(C)OC(=O)Nc1cccc(Cl)c1
Tasks: 18 NR-ER ********************** Predict values: tensor(0.3120) True values: tensor(0.) CC(C)OC(=O)Nc1cccc(Cl)c1
Tasks: 19 NR-ER-LBD ********************** Predict values: tensor(0.0130) True values: tensor(0.) CC(C)OC(=O)Nc1cccc(Cl)c1
Tasks: 20 NR-PPAR-gamma ********************** Predict values: tensor(0.0082) True values: tensor(0.) CC(C)OC(=O)Nc1cccc(Cl)c1
Tasks: 21 SR-ARE ********************** Predict values: tensor(0.1002) True values: tensor(0.) CC(C)OC(=O)Nc1cccc(Cl)c1
Tasks: 22 SR-ATAD5 ********************** Predict values: tensor(0.0076) True values: tensor(1.) CC(C)OC(=O)Nc1cccc(Cl)c1
Tasks: 23 SR-HSE ********************** Predict values: tensor(0.0199) True values: tensor(0.) CC(C)OC(=O)Nc1cccc(Cl)c1
Tasks: 25 SR-p53 ********************** Predict values: tensor(0.0317) True values: tensor(0.) CC(C)OC(=O)Nc1cccc(Cl)c1
Tasks: 14 NR-AR ********************** Predict values: tensor(0.0125) True values: tensor(0.) O=S1(=O)CCCC1
Tasks: 15 NR-AR-LBD ********************** Predict values: tensor(0.0040) True values: tensor(0.) O=S1(=O)CCCC1
Tasks: 16 NR-AhR ********************** Predict values: tensor(0.0182) True values: tensor(0.) O=S1(=O)CCCC1
Tasks: 17 NR-Aromatase ********************** Predict values: tensor(0.1706) True values: tensor(0.) O=S1(=O)CCCC1
Tasks: 18 NR-ER ********************** Predict values: tensor(0.3822) True values: tensor(0.) O=S1(=O)CCCC1
Tasks: 19 NR-ER-LBD ********************** Predict values: tensor(0.4257) True values: tensor(0.) O=S1(=O)CCCC1
Tasks: 20 NR-PPAR-gamma ********************** Predict values: tensor(0.1630) True values: tensor(0.) O=S1(=O)CCCC1
Tasks: 21 SR-ARE ********************** Predict values: tensor(0.3831) True values: tensor(0.) O=S1(=O)CCCC1
Tasks: 22 SR-ATAD5 ********************** Predict values: tensor(0.0173) True values: tensor(0.) O=S1(=O)CCCC1
Tasks: 23 SR-HSE ********************** Predict values: tensor(0.1840) True values: tensor(0.) O=S1(=O)CCCC1
Tasks: 24 SR-MMP ********************** Predict values: tensor(0.2248) True values: tensor(0.) O=S1(=O)CCCC1
Tasks: 25 SR-p53 ********************** Predict values: tensor(0.0103) True values: tensor(0.) O=S1(=O)CCCC1
Tasks: 14 NR-AR ********************** Predict values: tensor(0.1185) True values: tensor(0.) COc1cc(C(=O)NC2CCCNC2)cc(OC)c1OC
Tasks: 15 NR-AR-LBD ********************** Predict values: tensor(0.0256) True values: tensor(0.) COc1cc(C(=O)NC2CCCNC2)cc(OC)c1OC
Tasks: 16 NR-AhR ********************** Predict values: tensor(0.0278) True values: tensor(0.) COc1cc(C(=O)NC2CCCNC2)cc(OC)c1OC
Tasks: 17 NR-Aromatase ********************** Predict values: tensor(0.2594) True values: tensor(0.) COc1cc(C(=O)NC2CCCNC2)cc(OC)c1OC
Tasks: 18 NR-ER ********************** Predict values: tensor(0.1003) True values: tensor(0.) COc1cc(C(=O)NC2CCCNC2)cc(OC)c1OC
Tasks: 19 NR-ER-LBD ********************** Predict values: tensor(0.0266) True values: tensor(0.) COc1cc(C(=O)NC2CCCNC2)cc(OC)c1OC
Tasks: 20 NR-PPAR-gamma ********************** Predict values: tensor(0.0077) True values: tensor(0.) COc1cc(C(=O)NC2CCCNC2)cc(OC)c1OC
Tasks: 21 SR-ARE ********************** Predict values: tensor(0.0861) True values: tensor(0.) COc1cc(C(=O)NC2CCCNC2)cc(OC)c1OC
Tasks: 22 SR-ATAD5 ********************** Predict values: tensor(0.0056) True values: tensor(0.) COc1cc(C(=O)NC2CCCNC2)cc(OC)c1OC
Tasks: 23 SR-HSE ********************** Predict values: tensor(0.0234) True values: tensor(0.) COc1cc(C(=O)NC2CCCNC2)cc(OC)c1OC
Tasks: 24 SR-MMP ********************** Predict values: tensor(0.0222) True values: tensor(0.) COc1cc(C(=O)NC2CCCNC2)cc(OC)c1OC
Tasks: 25 SR-p53 ********************** Predict values: tensor(0.0094) True values: tensor(0.) COc1cc(C(=O)NC2CCCNC2)cc(OC)c1OC
Tasks: 14 NR-AR ********************** Predict values: tensor(0.0113) True values: tensor(0.) N#CCCC#N
Tasks: 15 NR-AR-LBD ********************** Predict values: tensor(0.0724) True values: tensor(0.) N#CCCC#N
Tasks: 16 NR-AhR ********************** Predict values: tensor(0.0013) True values: tensor(0.) N#CCCC#N
Tasks: 17 NR-Aromatase ********************** Predict values: tensor(0.0051) True values: tensor(0.) N#CCCC#N
Tasks: 18 NR-ER ********************** Predict values: tensor(0.0611) True values: tensor(0.) N#CCCC#N
Tasks: 19 NR-ER-LBD ********************** Predict values: tensor(0.0039) True values: tensor(0.) N#CCCC#N
Tasks: 20 NR-PPAR-gamma ********************** Predict values: tensor(0.0125) True values: tensor(0.) N#CCCC#N
Tasks: 21 SR-ARE ********************** Predict values: tensor(0.2531) True values: tensor(0.) N#CCCC#N
Tasks: 22 SR-ATAD5 ********************** Predict values: tensor(0.0106) True values: tensor(0.) N#CCCC#N
Tasks: 23 SR-HSE ********************** Predict values: tensor(0.0610) True values: tensor(0.) N#CCCC#N
Tasks: 24 SR-MMP ********************** Predict values: tensor(0.0068) True values: tensor(0.) N#CCCC#N
Tasks: 25 SR-p53 ********************** Predict values: tensor(0.0100) True values: tensor(0.) N#CCCC#N
Tasks: 14 NR-AR ********************** Predict values: tensor(0.0080) True values: tensor(1.) NCCNCCN
Tasks: 15 NR-AR-LBD ********************** Predict values: tensor(0.0034) True values: tensor(1.) NCCNCCN
Tasks: 16 NR-AhR ********************** Predict values: tensor(0.0225) True values: tensor(0.) NCCNCCN
Tasks: 17 NR-Aromatase ********************** Predict values: tensor(0.7014) True values: tensor(0.) NCCNCCN
Tasks: 18 NR-ER ********************** Predict values: tensor(0.0969) True values: tensor(0.) NCCNCCN
Tasks: 19 NR-ER-LBD ********************** Predict values: tensor(0.0042) True values: tensor(0.) NCCNCCN
Tasks: 20 NR-PPAR-gamma ********************** Predict values: tensor(0.0069) True values: tensor(0.) NCCNCCN
Tasks: 21 SR-ARE ********************** Predict values: tensor(0.2907) True values: tensor(0.) NCCNCCN
Tasks: 22 SR-ATAD5 ********************** Predict values: tensor(0.0299) True values: tensor(0.) NCCNCCN
Tasks: 23 SR-HSE ********************** Predict values: tensor(0.0279) True values: tensor(0.) NCCNCCN
Tasks: 24 SR-MMP ********************** Predict values: tensor(0.0158) True values: tensor(0.) NCCNCCN
Tasks: 25 SR-p53 ********************** Predict values: tensor(0.0076) True values: tensor(0.) NCCNCCN
Tasks: 14 NR-AR ********************** Predict values: tensor(0.0069) True values: tensor(0.) COC(N)=O
Tasks: 15 NR-AR-LBD ********************** Predict values: tensor(0.0031) True values: tensor(0.) COC(N)=O
Tasks: 16 NR-AhR ********************** Predict values: tensor(0.0159) True values: tensor(0.) COC(N)=O
Tasks: 17 NR-Aromatase ********************** Predict values: tensor(0.0042) True values: tensor(0.) COC(N)=O
Tasks: 18 NR-ER ********************** Predict values: tensor(0.0531) True values: tensor(0.) COC(N)=O
Tasks: 19 NR-ER-LBD ********************** Predict values: tensor(0.0066) True values: tensor(0.) COC(N)=O
Tasks: 20 NR-PPAR-gamma ********************** Predict values: tensor(0.0076) True values: tensor(0.) COC(N)=O
Tasks: 21 SR-ARE ********************** Predict values: tensor(0.0374) True values: tensor(0.) COC(N)=O
Tasks: 22 SR-ATAD5 ********************** Predict values: tensor(0.0049) True values: tensor(0.) COC(N)=O
Tasks: 23 SR-HSE ********************** Predict values: tensor(0.0402) True values: tensor(0.) COC(N)=O
Tasks: 24 SR-MMP ********************** Predict values: tensor(0.0070) True values: tensor(0.) COC(N)=O
Tasks: 25 SR-p53 ********************** Predict values: tensor(0.0095) True values: tensor(0.) COC(N)=O
Tasks: 14 NR-AR ********************** Predict values: tensor(0.2579) True values: tensor(0.) C=CC(=O)OCCN(C)C
Tasks: 15 NR-AR-LBD ********************** Predict values: tensor(0.8149) True values: tensor(0.) C=CC(=O)OCCN(C)C
Tasks: 16 NR-AhR ********************** Predict values: tensor(0.0068) True values: tensor(0.) C=CC(=O)OCCN(C)C
Tasks: 17 NR-Aromatase ********************** Predict values: tensor(0.0069) True values: tensor(0.) C=CC(=O)OCCN(C)C
Tasks: 18 NR-ER ********************** Predict values: tensor(0.2233) True values: tensor(0.) C=CC(=O)OCCN(C)C
Tasks: 19 NR-ER-LBD ********************** Predict values: tensor(0.0230) True values: tensor(0.) C=CC(=O)OCCN(C)C
Tasks: 20 NR-PPAR-gamma ********************** Predict values: tensor(0.7207) True values: tensor(0.) C=CC(=O)OCCN(C)C
Tasks: 22 SR-ATAD5 ********************** Predict values: tensor(0.6754) True values: tensor(0.) C=CC(=O)OCCN(C)C
Tasks: 23 SR-HSE ********************** Predict values: tensor(0.0181) True values: tensor(0.) C=CC(=O)OCCN(C)C
Tasks: 24 SR-MMP ********************** Predict values: tensor(0.0136) True values: tensor(0.) C=CC(=O)OCCN(C)C
Tasks: 25 SR-p53 ********************** Predict values: tensor(0.0282) True values: tensor(0.) C=CC(=O)OCCN(C)C
Tasks: 14 NR-AR ********************** Predict values: tensor(0.0131) True values: tensor(0.) COC(=O)C1=C(C)NC(C)=C(C(=O)OCC(C)C)C1c1ccccc1[N+](=O)[O-]
Tasks: 16 NR-AhR ********************** Predict values: tensor(0.9529) True values: tensor(1.) COC(=O)C1=C(C)NC(C)=C(C(=O)OCC(C)C)C1c1ccccc1[N+](=O)[O-]
Tasks: 19 NR-ER-LBD ********************** Predict values: tensor(0.2271) True values: tensor(0.) COC(=O)C1=C(C)NC(C)=C(C(=O)OCC(C)C)C1c1ccccc1[N+](=O)[O-]
Tasks: 23 SR-HSE ********************** Predict values: tensor(0.9170) True values: tensor(1.) COC(=O)C1=C(C)NC(C)=C(C(=O)OCC(C)C)C1c1ccccc1[N+](=O)[O-]
Tasks: 14 NR-AR ********************** Predict values: tensor(0.0385) True values: tensor(0.) Cc1cccc(C(=O)O)c1O
Tasks: 15 NR-AR-LBD ********************** Predict values: tensor(0.0055) True values: tensor(0.) Cc1cccc(C(=O)O)c1O
Tasks: 16 NR-AhR ********************** Predict values: tensor(0.0976) True values: tensor(0.) Cc1cccc(C(=O)O)c1O
Tasks: 17 NR-Aromatase ********************** Predict values: tensor(0.0345) True values: tensor(0.) Cc1cccc(C(=O)O)c1O
Tasks: 18 NR-ER ********************** Predict values: tensor(0.4662) True values: tensor(0.) Cc1cccc(C(=O)O)c1O
Tasks: 19 NR-ER-LBD ********************** Predict values: tensor(0.0218) True values: tensor(0.) Cc1cccc(C(=O)O)c1O
Tasks: 20 NR-PPAR-gamma ********************** Predict values: tensor(0.1399) True values: tensor(0.) Cc1cccc(C(=O)O)c1O
Tasks: 21 SR-ARE ********************** Predict values: tensor(0.0915) True values: tensor(0.) Cc1cccc(C(=O)O)c1O
Tasks: 22 SR-ATAD5 ********************** Predict values: tensor(0.0158) True values: tensor(0.) Cc1cccc(C(=O)O)c1O
Tasks: 23 SR-HSE ********************** Predict values: tensor(0.3328) True values: tensor(0.) Cc1cccc(C(=O)O)c1O
Tasks: 24 SR-MMP ********************** Predict values: tensor(0.0635) True values: tensor(0.) Cc1cccc(C(=O)O)c1O
Tasks: 25 SR-p53 ********************** Predict values: tensor(0.0320) True values: tensor(0.) Cc1cccc(C(=O)O)c1O
Tasks: 14 NR-AR ********************** Predict values: tensor(0.1463) True values: tensor(0.) CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1
Tasks: 15 NR-AR-LBD ********************** Predict values: tensor(0.0088) True values: tensor(0.) CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1
Tasks: 16 NR-AhR ********************** Predict values: tensor(0.9327) True values: tensor(1.) CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1
Tasks: 17 NR-Aromatase ********************** Predict values: tensor(0.0199) True values: tensor(0.) CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1
Tasks: 18 NR-ER ********************** Predict values: tensor(0.1656) True values: tensor(0.) CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1
Tasks: 19 NR-ER-LBD ********************** Predict values: tensor(0.0082) True values: tensor(0.) CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1
Tasks: 20 NR-PPAR-gamma ********************** Predict values: tensor(0.0053) True values: tensor(0.) CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1
Tasks: 21 SR-ARE ********************** Predict values: tensor(0.2071) True values: tensor(0.) CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1
Tasks: 22 SR-ATAD5 ********************** Predict values: tensor(0.0339) True values: tensor(0.) CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1
Tasks: 23 SR-HSE ********************** Predict values: tensor(0.0255) True values: tensor(0.) CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1
Tasks: 24 SR-MMP ********************** Predict values: tensor(0.1739) True values: tensor(1.) CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1
Tasks: 25 SR-p53 ********************** Predict values: tensor(0.0340) True values: tensor(0.) CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1
Tasks: 14 NR-AR ********************** Predict values: tensor(0.5786) True values: tensor(0.) CCCCOCC(C)OCC(C)O
Tasks: 15 NR-AR-LBD ********************** Predict values: tensor(0.0038) True values: tensor(0.) CCCCOCC(C)OCC(C)O
Tasks: 16 NR-AhR ********************** Predict values: tensor(0.1502) True values: tensor(0.) CCCCOCC(C)OCC(C)O
Tasks: 17 NR-Aromatase ********************** Predict values: tensor(0.0299) True values: tensor(0.) CCCCOCC(C)OCC(C)O
Tasks: 18 NR-ER ********************** Predict values: tensor(0.1039) True values: tensor(0.) CCCCOCC(C)OCC(C)O
Tasks: 19 NR-ER-LBD ********************** Predict values: tensor(0.0177) True values: tensor(0.) CCCCOCC(C)OCC(C)O
Tasks: 20 NR-PPAR-gamma ********************** Predict values: tensor(0.0084) True values: tensor(0.) CCCCOCC(C)OCC(C)O
Tasks: 21 SR-ARE ********************** Predict values: tensor(0.1574) True values: tensor(0.) CCCCOCC(C)OCC(C)O
Tasks: 22 SR-ATAD5 ********************** Predict values: tensor(0.0037) True values: tensor(0.) CCCCOCC(C)OCC(C)O
Tasks: 23 SR-HSE ********************** Predict values: tensor(0.0196) True values: tensor(0.) CCCCOCC(C)OCC(C)O
Tasks: 24 SR-MMP ********************** Predict values: tensor(0.0071) True values: tensor(0.) CCCCOCC(C)OCC(C)O
Tasks: 25 SR-p53 ********************** Predict values: tensor(0.0047) True values: tensor(0.) CCCCOCC(C)OCC(C)O
Tasks: 14 NR-AR ********************** Predict values: tensor(0.2889) True values: tensor(0.) CCCSC(=O)N(CCC)CCC
Tasks: 15 NR-AR-LBD ********************** Predict values: tensor(0.0033) True values: tensor(0.) CCCSC(=O)N(CCC)CCC
Tasks: 16 NR-AhR ********************** Predict values: tensor(0.0435) True values: tensor(0.) CCCSC(=O)N(CCC)CCC
Tasks: 17 NR-Aromatase ********************** Predict values: tensor(0.0113) True values: tensor(0.) CCCSC(=O)N(CCC)CCC
Tasks: 18 NR-ER ********************** Predict values: tensor(0.3575) True values: tensor(0.) CCCSC(=O)N(CCC)CCC
Tasks: 19 NR-ER-LBD ********************** Predict values: tensor(0.0124) True values: tensor(0.) CCCSC(=O)N(CCC)CCC
Tasks: 20 NR-PPAR-gamma ********************** Predict values: tensor(0.0036) True values: tensor(0.) CCCSC(=O)N(CCC)CCC
Tasks: 21 SR-ARE ********************** Predict values: tensor(0.0727) True values: tensor(0.) CCCSC(=O)N(CCC)CCC
Tasks: 22 SR-ATAD5 ********************** Predict values: tensor(0.0100) True values: tensor(0.) CCCSC(=O)N(CCC)CCC
Tasks: 23 SR-HSE ********************** Predict values: tensor(0.0630) True values: tensor(0.) CCCSC(=O)N(CCC)CCC
Tasks: 24 SR-MMP ********************** Predict values: tensor(0.0154) True values: tensor(0.) CCCSC(=O)N(CCC)CCC
Tasks: 25 SR-p53 ********************** Predict values: tensor(0.0059) True values: tensor(0.) CCCSC(=O)N(CCC)CCC
Tasks: 14 NR-AR ********************** Predict values: tensor(0.0188) True values: tensor(0.) COc1ccc(N)c(OC)c1
Tasks: 15 NR-AR-LBD ********************** Predict values: tensor(0.0036) True values: tensor(0.) COc1ccc(N)c(OC)c1
Tasks: 16 NR-AhR ********************** Predict values: tensor(0.9412) True values: tensor(0.) COc1ccc(N)c(OC)c1
Tasks: 17 NR-Aromatase ********************** Predict values: tensor(0.1192) True values: tensor(0.) COc1ccc(N)c(OC)c1
Tasks: 18 NR-ER ********************** Predict values: tensor(0.5044) True values: tensor(0.) COc1ccc(N)c(OC)c1
Tasks: 19 NR-ER-LBD ********************** Predict values: tensor(0.0372) True values: tensor(0.) COc1ccc(N)c(OC)c1
Tasks: 20 NR-PPAR-gamma ********************** Predict values: tensor(0.0104) True values: tensor(0.) COc1ccc(N)c(OC)c1
Tasks: 21 SR-ARE ********************** Predict values: tensor(0.2696) True values: tensor(0.) COc1ccc(N)c(OC)c1
Tasks: 22 SR-ATAD5 ********************** Predict values: tensor(0.4935) True values: tensor(0.) COc1ccc(N)c(OC)c1
Tasks: 23 SR-HSE ********************** Predict values: tensor(0.1258) True values: tensor(0.) COc1ccc(N)c(OC)c1
Tasks: 25 SR-p53 ********************** Predict values: tensor(0.1226) True values: tensor(0.) COc1ccc(N)c(OC)c1
Tasks: 14 NR-AR ********************** Predict values: tensor(0.0203) True values: tensor(0.) CCc1cccc(C)c1N(C(=O)CCl)C(C)COC
Tasks: 15 NR-AR-LBD ********************** Predict values: tensor(0.0035) True values: tensor(0.) CCc1cccc(C)c1N(C(=O)CCl)C(C)COC
Tasks: 16 NR-AhR ********************** Predict values: tensor(0.5564) True values: tensor(0.) CCc1cccc(C)c1N(C(=O)CCl)C(C)COC
Tasks: 17 NR-Aromatase ********************** Predict values: tensor(0.8162) True values: tensor(1.) CCc1cccc(C)c1N(C(=O)CCl)C(C)COC
Tasks: 18 NR-ER ********************** Predict values: tensor(0.1065) True values: tensor(0.) CCc1cccc(C)c1N(C(=O)CCl)C(C)COC
Tasks: 19 NR-ER-LBD ********************** Predict values: tensor(0.0547) True values: tensor(0.) CCc1cccc(C)c1N(C(=O)CCl)C(C)COC
Tasks: 21 SR-ARE ********************** Predict values: tensor(0.9135) True values: tensor(1.) CCc1cccc(C)c1N(C(=O)CCl)C(C)COC
Tasks: 22 SR-ATAD5 ********************** Predict values: tensor(0.0300) True values: tensor(0.) CCc1cccc(C)c1N(C(=O)CCl)C(C)COC
Tasks: 23 SR-HSE ********************** Predict values: tensor(0.3627) True values: tensor(0.) CCc1cccc(C)c1N(C(=O)CCl)C(C)COC
Tasks: 24 SR-MMP ********************** Predict values: tensor(0.0403) True values: tensor(0.) CCc1cccc(C)c1N(C(=O)CCl)C(C)COC
Tasks: 25 SR-p53 ********************** Predict values: tensor(0.8408) True values: tensor(0.) CCc1cccc(C)c1N(C(=O)CCl)C(C)COC
Tasks: 16 NR-AhR ********************** Predict values: tensor(0.0050) True values: tensor(0.) CCCCC(CC)CNCC(CC)CCCC
Tasks: 17 NR-Aromatase ********************** Predict values: tensor(0.2375) True values: tensor(0.) CCCCC(CC)CNCC(CC)CCCC
Tasks: 19 NR-ER-LBD ********************** Predict values: tensor(0.0537) True values: tensor(0.) CCCCC(CC)CNCC(CC)CCCC
Tasks: 20 NR-PPAR-gamma ********************** Predict values: tensor(0.0008) True values: tensor(0.) CCCCC(CC)CNCC(CC)CCCC
Tasks: 21 SR-ARE ********************** Predict values: tensor(0.0252) True values: tensor(0.) CCCCC(CC)CNCC(CC)CCCC
Tasks: 22 SR-ATAD5 ********************** Predict values: tensor(0.0009) True values: tensor(0.) CCCCC(CC)CNCC(CC)CCCC
Tasks: 23 SR-HSE ********************** Predict values: tensor(0.0650) True values: tensor(0.) CCCCC(CC)CNCC(CC)CCCC
Tasks: 24 SR-MMP ********************** Predict values: tensor(0.0411) True values: tensor(0.) CCCCC(CC)CNCC(CC)CCCC
Tasks: 25 SR-p53 ********************** Predict values: tensor(0.0003) True values: tensor(0.) CCCCC(CC)CNCC(CC)CCCC
Tasks: 14 NR-AR ********************** Predict values: tensor(0.0219) True values: tensor(0.) CNC(=O)Oc1cccc2c1OC(C)(C)C2
Tasks: 15 NR-AR-LBD ********************** Predict values: tensor(0.0036) True values: tensor(0.) CNC(=O)Oc1cccc2c1OC(C)(C)C2
Tasks: 16 NR-AhR ********************** Predict values: tensor(0.5823) True values: tensor(0.) CNC(=O)Oc1cccc2c1OC(C)(C)C2
Tasks: 17 NR-Aromatase ********************** Predict values: tensor(0.2210) True values: tensor(0.) CNC(=O)Oc1cccc2c1OC(C)(C)C2
Tasks: 18 NR-ER ********************** Predict values: tensor(0.1235) True values: tensor(1.) CNC(=O)Oc1cccc2c1OC(C)(C)C2
Tasks: 19 NR-ER-LBD ********************** Predict values: tensor(0.0216) True values: tensor(0.) CNC(=O)Oc1cccc2c1OC(C)(C)C2
Tasks: 20 NR-PPAR-gamma ********************** Predict values: tensor(0.0468) True values: tensor(0.) CNC(=O)Oc1cccc2c1OC(C)(C)C2
Tasks: 21 SR-ARE ********************** Predict values: tensor(0.6772) True values: tensor(0.) CNC(=O)Oc1cccc2c1OC(C)(C)C2
Tasks: 22 SR-ATAD5 ********************** Predict values: tensor(0.0110) True values: tensor(0.) CNC(=O)Oc1cccc2c1OC(C)(C)C2
Tasks: 23 SR-HSE ********************** Predict values: tensor(0.0213) True values: tensor(0.) CNC(=O)Oc1cccc2c1OC(C)(C)C2
Tasks: 24 SR-MMP ********************** Predict values: tensor(0.0999) True values: tensor(0.) CNC(=O)Oc1cccc2c1OC(C)(C)C2
Tasks: 25 SR-p53 ********************** Predict values: tensor(0.0088) True values: tensor(0.) CNC(=O)Oc1cccc2c1OC(C)(C)C2
Tasks: 14 NR-AR ********************** Predict values: tensor(0.0175) True values: tensor(0.) CO
Tasks: 15 NR-AR-LBD ********************** Predict values: tensor(0.0060) True values: tensor(0.) CO
Tasks: 16 NR-AhR ********************** Predict values: tensor(0.0176) True values: tensor(0.) CO
Tasks: 17 NR-Aromatase ********************** Predict values: tensor(0.0042) True values: tensor(0.) CO
Tasks: 18 NR-ER ********************** Predict values: tensor(0.0890) True values: tensor(0.) CO
Tasks: 19 NR-ER-LBD ********************** Predict values: tensor(0.0061) True values: tensor(0.) CO
Tasks: 20 NR-PPAR-gamma ********************** Predict values: tensor(0.0069) True values: tensor(0.) CO
Tasks: 21 SR-ARE ********************** Predict values: tensor(0.0530) True values: tensor(0.) CO
Tasks: 22 SR-ATAD5 ********************** Predict values: tensor(0.0056) True values: tensor(0.) CO
Tasks: 23 SR-HSE ********************** Predict values: tensor(0.0118) True values: tensor(0.) CO
Tasks: 24 SR-MMP ********************** Predict values: tensor(0.0080) True values: tensor(0.) CO
Tasks: 25 SR-p53 ********************** Predict values: tensor(0.0109) True values: tensor(0.) CO
Tasks: 14 NR-AR ********************** Predict values: tensor(0.0033) True values: tensor(0.) CCOP(=S)(OCC)OC(Cl)C(Cl)(Cl)Cl
Tasks: 15 NR-AR-LBD ********************** Predict values: tensor(0.0046) True values: tensor(0.) CCOP(=S)(OCC)OC(Cl)C(Cl)(Cl)Cl
Tasks: 16 NR-AhR ********************** Predict values: tensor(0.8879) True values: tensor(0.) CCOP(=S)(OCC)OC(Cl)C(Cl)(Cl)Cl
Tasks: 17 NR-Aromatase ********************** Predict values: tensor(0.7302) True values: tensor(1.) CCOP(=S)(OCC)OC(Cl)C(Cl)(Cl)Cl
Tasks: 19 NR-ER-LBD ********************** Predict values: tensor(0.4508) True values: tensor(0.) CCOP(=S)(OCC)OC(Cl)C(Cl)(Cl)Cl
Tasks: 20 NR-PPAR-gamma ********************** Predict values: tensor(0.0029) True values: tensor(0.) CCOP(=S)(OCC)OC(Cl)C(Cl)(Cl)Cl
Tasks: 22 SR-ATAD5 ********************** Predict values: tensor(0.0120) True values: tensor(0.) CCOP(=S)(OCC)OC(Cl)C(Cl)(Cl)Cl
Tasks: 23 SR-HSE ********************** Predict values: tensor(0.4098) True values: tensor(0.) CCOP(=S)(OCC)OC(Cl)C(Cl)(Cl)Cl
Tasks: 24 SR-MMP ********************** Predict values: tensor(0.0332) True values: tensor(1.) CCOP(=S)(OCC)OC(Cl)C(Cl)(Cl)Cl
Tasks: 14 NR-AR ********************** Predict values: tensor(0.0461) True values: tensor(0.) CON(C)C(=O)Nc1ccc(Br)c(Cl)c1
Tasks: 15 NR-AR-LBD ********************** Predict values: tensor(0.0044) True values: tensor(0.) CON(C)C(=O)Nc1ccc(Br)c(Cl)c1
Tasks: 16 NR-AhR ********************** Predict values: tensor(0.9529) True values: tensor(1.) CON(C)C(=O)Nc1ccc(Br)c(Cl)c1
Tasks: 19 NR-ER-LBD ********************** Predict values: tensor(0.0094) True values: tensor(0.) CON(C)C(=O)Nc1ccc(Br)c(Cl)c1
Tasks: 20 NR-PPAR-gamma ********************** Predict values: tensor(0.0061) True values: tensor(0.) CON(C)C(=O)Nc1ccc(Br)c(Cl)c1
Tasks: 22 SR-ATAD5 ********************** Predict values: tensor(0.0266) True values: tensor(0.) CON(C)C(=O)Nc1ccc(Br)c(Cl)c1
Tasks: 23 SR-HSE ********************** Predict values: tensor(0.0237) True values: tensor(0.) CON(C)C(=O)Nc1ccc(Br)c(Cl)c1
Tasks: 25 SR-p53 ********************** Predict values: tensor(0.0956) True values: tensor(0.) CON(C)C(=O)Nc1ccc(Br)c(Cl)c1
Tasks: 14 NR-AR ********************** Predict values: tensor(0.8723) True values: tensor(0.) OC(Cn1cncn1)(c1ccc(F)cc1)c1ccccc1F
Tasks: 15 NR-AR-LBD ********************** Predict values: tensor(0.0184) True values: tensor(0.) OC(Cn1cncn1)(c1ccc(F)cc1)c1ccccc1F
Tasks: 16 NR-AhR ********************** Predict values: tensor(0.7610) True values: tensor(0.) OC(Cn1cncn1)(c1ccc(F)cc1)c1ccccc1F
Tasks: 17 NR-Aromatase ********************** Predict values: tensor(0.9698) True values: tensor(1.) OC(Cn1cncn1)(c1ccc(F)cc1)c1ccccc1F
Tasks: 18 NR-ER ********************** Predict values: tensor(0.0839) True values: tensor(0.) OC(Cn1cncn1)(c1ccc(F)cc1)c1ccccc1F
Tasks: 19 NR-ER-LBD ********************** Predict values: tensor(0.0460) True values: tensor(0.) OC(Cn1cncn1)(c1ccc(F)cc1)c1ccccc1F
Tasks: 20 NR-PPAR-gamma ********************** Predict values: tensor(0.0048) True values: tensor(0.) OC(Cn1cncn1)(c1ccc(F)cc1)c1ccccc1F
Tasks: 21 SR-ARE ********************** Predict values: tensor(0.4569) True values: tensor(0.) OC(Cn1cncn1)(c1ccc(F)cc1)c1ccccc1F
Tasks: 22 SR-ATAD5 ********************** Predict values: tensor(0.0068) True values: tensor(0.) OC(Cn1cncn1)(c1ccc(F)cc1)c1ccccc1F
Tasks: 23 SR-HSE ********************** Predict values: tensor(0.0126) True values: tensor(0.) OC(Cn1cncn1)(c1ccc(F)cc1)c1ccccc1F
Tasks: 24 SR-MMP ********************** Predict values: tensor(0.3007) True values: tensor(0.) OC(Cn1cncn1)(c1ccc(F)cc1)c1ccccc1F
Tasks: 25 SR-p53 ********************** Predict values: tensor(0.0271) True values: tensor(0.) OC(Cn1cncn1)(c1ccc(F)cc1)c1ccccc1F
Tasks: 14 NR-AR ********************** Predict values: tensor(0.1501) True values: tensor(0.) N#Cc1cccnc1
Tasks: 15 NR-AR-LBD ********************** Predict values: tensor(0.0044) True values: tensor(0.) N#Cc1cccnc1
Tasks: 16 NR-AhR ********************** Predict values: tensor(0.0456) True values: tensor(1.) N#Cc1cccnc1
Tasks: 17 NR-Aromatase ********************** Predict values: tensor(0.3164) True values: tensor(0.) N#Cc1cccnc1
Tasks: 18 NR-ER ********************** Predict values: tensor(0.0373) True values: tensor(0.) N#Cc1cccnc1
Tasks: 19 NR-ER-LBD ********************** Predict values: tensor(0.0080) True values: tensor(0.) N#Cc1cccnc1
Tasks: 20 NR-PPAR-gamma ********************** Predict values: tensor(0.0077) True values: tensor(0.) N#Cc1cccnc1
Tasks: 21 SR-ARE ********************** Predict values: tensor(0.0551) True values: tensor(0.) N#Cc1cccnc1
Tasks: 22 SR-ATAD5 ********************** Predict values: tensor(0.0167) True values: tensor(0.) N#Cc1cccnc1
Tasks: 23 SR-HSE ********************** Predict values: tensor(0.0358) True values: tensor(0.) N#Cc1cccnc1
Tasks: 24 SR-MMP ********************** Predict values: tensor(0.0061) True values: tensor(0.) N#Cc1cccnc1
Tasks: 25 SR-p53 ********************** Predict values: tensor(0.0065) True values: tensor(0.) N#Cc1cccnc1
Tasks: 14 NR-AR ********************** Predict values: tensor(0.0156) True values: tensor(0.) c1ccc2cnccc2c1
Tasks: 15 NR-AR-LBD ********************** Predict values: tensor(0.0023) True values: tensor(0.) c1ccc2cnccc2c1
Tasks: 16 NR-AhR ********************** Predict values: tensor(0.8182) True values: tensor(0.) c1ccc2cnccc2c1
Tasks: 17 NR-Aromatase ********************** Predict values: tensor(0.8885) True values: tensor(0.) c1ccc2cnccc2c1
Tasks: 18 NR-ER ********************** Predict values: tensor(0.1920) True values: tensor(0.) c1ccc2cnccc2c1
Tasks: 19 NR-ER-LBD ********************** Predict values: tensor(0.0210) True values: tensor(0.) c1ccc2cnccc2c1
Tasks: 20 NR-PPAR-gamma ********************** Predict values: tensor(0.0129) True values: tensor(0.) c1ccc2cnccc2c1
Tasks: 22 SR-ATAD5 ********************** Predict values: tensor(0.0604) True values: tensor(0.) c1ccc2cnccc2c1
Tasks: 23 SR-HSE ********************** Predict values: tensor(0.0561) True values: tensor(0.) c1ccc2cnccc2c1
Tasks: 24 SR-MMP ********************** Predict values: tensor(0.0979) True values: tensor(0.) c1ccc2cnccc2c1
Tasks: 25 SR-p53 ********************** Predict values: tensor(0.0176) True values: tensor(0.) c1ccc2cnccc2c1
Tasks: 14 NR-AR ********************** Predict values: tensor(0.1770) True values: tensor(0.) C1=CC2C3C=CC(C3)C2C1
Tasks: 15 NR-AR-LBD ********************** Predict values: tensor(0.0076) True values: tensor(0.) C1=CC2C3C=CC(C3)C2C1
Tasks: 16 NR-AhR ********************** Predict values: tensor(0.0724) True values: tensor(0.) C1=CC2C3C=CC(C3)C2C1
Tasks: 17 NR-Aromatase ********************** Predict values: tensor(0.0019) True values: tensor(0.) C1=CC2C3C=CC(C3)C2C1
Tasks: 18 NR-ER ********************** Predict values: tensor(0.4828) True values: tensor(0.) C1=CC2C3C=CC(C3)C2C1
Tasks: 19 NR-ER-LBD ********************** Predict values: tensor(0.2084) True values: tensor(0.) C1=CC2C3C=CC(C3)C2C1
Tasks: 20 NR-PPAR-gamma ********************** Predict values: tensor(0.0054) True values: tensor(0.) C1=CC2C3C=CC(C3)C2C1
Tasks: 21 SR-ARE ********************** Predict values: tensor(0.2516) True values: tensor(0.) C1=CC2C3C=CC(C3)C2C1
Tasks: 22 SR-ATAD5 ********************** Predict values: tensor(0.0028) True values: tensor(0.) C1=CC2C3C=CC(C3)C2C1
Tasks: 23 SR-HSE ********************** Predict values: tensor(0.0355) True values: tensor(0.) C1=CC2C3C=CC(C3)C2C1
Tasks: 24 SR-MMP ********************** Predict values: tensor(0.0571) True values: tensor(0.) C1=CC2C3C=CC(C3)C2C1
Tasks: 25 SR-p53 ********************** Predict values: tensor(0.0041) True values: tensor(0.) C1=CC2C3C=CC(C3)C2C1
Tasks: 14 NR-AR ********************** Predict values: tensor(0.0195) True values: tensor(0.) CNC(=O)OCc1cccc(COC(=O)NC)n1
Tasks: 15 NR-AR-LBD ********************** Predict values: tensor(0.0032) True values: tensor(0.) CNC(=O)OCc1cccc(COC(=O)NC)n1
Tasks: 16 NR-AhR ********************** Predict values: tensor(0.0657) True values: tensor(0.) CNC(=O)OCc1cccc(COC(=O)NC)n1
Tasks: 17 NR-Aromatase ********************** Predict values: tensor(0.0050) True values: tensor(0.) CNC(=O)OCc1cccc(COC(=O)NC)n1
Tasks: 18 NR-ER ********************** Predict values: tensor(0.1706) True values: tensor(0.) CNC(=O)OCc1cccc(COC(=O)NC)n1
Tasks: 19 NR-ER-LBD ********************** Predict values: tensor(0.0144) True values: tensor(0.) CNC(=O)OCc1cccc(COC(=O)NC)n1
Tasks: 20 NR-PPAR-gamma ********************** Predict values: tensor(0.0050) True values: tensor(0.) CNC(=O)OCc1cccc(COC(=O)NC)n1
Tasks: 22 SR-ATAD5 ********************** Predict values: tensor(0.0052) True values: tensor(0.) CNC(=O)OCc1cccc(COC(=O)NC)n1
Tasks: 24 SR-MMP ********************** Predict values: tensor(0.0056) True values: tensor(0.) CNC(=O)OCc1cccc(COC(=O)NC)n1
Tasks: 25 SR-p53 ********************** Predict values: tensor(0.0055) True values: tensor(0.) CNC(=O)OCc1cccc(COC(=O)NC)n1
Tasks: 14 NR-AR ********************** Predict values: tensor(0.1797) True values: tensor(0.) CCCCSCCCC
Tasks: 15 NR-AR-LBD ********************** Predict values: tensor(0.0015) True values: tensor(0.) CCCCSCCCC
Tasks: 16 NR-AhR ********************** Predict values: tensor(0.0091) True values: tensor(0.) CCCCSCCCC
Tasks: 17 NR-Aromatase ********************** Predict values: tensor(0.0451) True values: tensor(0.) CCCCSCCCC
Tasks: 18 NR-ER ********************** Predict values: tensor(0.1681) True values: tensor(0.) CCCCSCCCC
Tasks: 19 NR-ER-LBD ********************** Predict values: tensor(0.0152) True values: tensor(0.) CCCCSCCCC
Tasks: 20 NR-PPAR-gamma ********************** Predict values: tensor(0.0041) True values: tensor(0.) CCCCSCCCC
Tasks: 21 SR-ARE ********************** Predict values: tensor(0.0414) True values: tensor(0.) CCCCSCCCC
Tasks: 22 SR-ATAD5 ********************** Predict values: tensor(0.0081) True values: tensor(0.) CCCCSCCCC
Tasks: 23 SR-HSE ********************** Predict values: tensor(0.1086) True values: tensor(0.) CCCCSCCCC
Tasks: 24 SR-MMP ********************** Predict values: tensor(0.0220) True values: tensor(0.) CCCCSCCCC
Tasks: 25 SR-p53 ********************** Predict values: tensor(0.0066) True values: tensor(0.) CCCCSCCCC
Tasks: 14 NR-AR ********************** Predict values: tensor(0.0169) True values: tensor(0.) CNC(=O)CSP(=S)(OC)OC
Tasks: 15 NR-AR-LBD ********************** Predict values: tensor(0.0149) True values: tensor(0.) CNC(=O)CSP(=S)(OC)OC
Tasks: 16 NR-AhR ********************** Predict values: tensor(0.6308) True values: tensor(0.) CNC(=O)CSP(=S)(OC)OC
Tasks: 17 NR-Aromatase ********************** Predict values: tensor(0.4940) True values: tensor(0.) CNC(=O)CSP(=S)(OC)OC
Tasks: 18 NR-ER ********************** Predict values: tensor(0.1099) True values: tensor(0.) CNC(=O)CSP(=S)(OC)OC
Tasks: 19 NR-ER-LBD ********************** Predict values: tensor(0.0174) True values: tensor(0.) CNC(=O)CSP(=S)(OC)OC
Tasks: 20 NR-PPAR-gamma ********************** Predict values: tensor(0.0097) True values: tensor(0.) CNC(=O)CSP(=S)(OC)OC
Tasks: 21 SR-ARE ********************** Predict values: tensor(0.0436) True values: tensor(0.) CNC(=O)CSP(=S)(OC)OC
Tasks: 22 SR-ATAD5 ********************** Predict values: tensor(0.0720) True values: tensor(0.) CNC(=O)CSP(=S)(OC)OC
Tasks: 23 SR-HSE ********************** Predict values: tensor(0.0379) True values: tensor(0.) CNC(=O)CSP(=S)(OC)OC
Tasks: 24 SR-MMP ********************** Predict values: tensor(0.0118) True values: tensor(0.) CNC(=O)CSP(=S)(OC)OC
Tasks: 25 SR-p53 ********************** Predict values: tensor(0.0115) True values: tensor(0.) CNC(=O)CSP(=S)(OC)OC
Tasks: 14 NR-AR ********************** Predict values: tensor(0.0161) True values: tensor(0.) CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1
Tasks: 15 NR-AR-LBD ********************** Predict values: tensor(0.0215) True values: tensor(0.) CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1
Tasks: 16 NR-AhR ********************** Predict values: tensor(0.0546) True values: tensor(0.) CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1
Tasks: 17 NR-Aromatase ********************** Predict values: tensor(0.0068) True values: tensor(0.) CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1
Tasks: 18 NR-ER ********************** Predict values: tensor(0.0816) True values: tensor(0.) CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1
Tasks: 19 NR-ER-LBD ********************** Predict values: tensor(0.0111) True values: tensor(0.) CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1
Tasks: 20 NR-PPAR-gamma ********************** Predict values: tensor(0.0056) True values: tensor(0.) CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1
Tasks: 21 SR-ARE ********************** Predict values: tensor(0.5966) True values: tensor(0.) CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1
Tasks: 22 SR-ATAD5 ********************** Predict values: tensor(0.0105) True values: tensor(0.) CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1
Tasks: 23 SR-HSE ********************** Predict values: tensor(0.0176) True values: tensor(0.) CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1
Tasks: 25 SR-p53 ********************** Predict values: tensor(0.0082) True values: tensor(0.) CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1
Tasks: 14 NR-AR ********************** Predict values: tensor(0.0890) True values: tensor(0.) O=C(Cc1ccccc1)OCCc1ccccc1
Tasks: 15 NR-AR-LBD ********************** Predict values: tensor(0.0153) True values: tensor(0.) O=C(Cc1ccccc1)OCCc1ccccc1
Tasks: 16 NR-AhR ********************** Predict values: tensor(0.0541) True values: tensor(0.) O=C(Cc1ccccc1)OCCc1ccccc1
Tasks: 17 NR-Aromatase ********************** Predict values: tensor(0.0135) True values: tensor(0.) O=C(Cc1ccccc1)OCCc1ccccc1
Tasks: 18 NR-ER ********************** Predict values: tensor(0.6179) True values: tensor(0.) O=C(Cc1ccccc1)OCCc1ccccc1
Tasks: 19 NR-ER-LBD ********************** Predict values: tensor(0.0910) True values: tensor(0.) O=C(Cc1ccccc1)OCCc1ccccc1
Tasks: 20 NR-PPAR-gamma ********************** Predict values: tensor(0.0025) True values: tensor(0.) O=C(Cc1ccccc1)OCCc1ccccc1
Tasks: 21 SR-ARE ********************** Predict values: tensor(0.2803) True values: tensor(0.) O=C(Cc1ccccc1)OCCc1ccccc1
Tasks: 22 SR-ATAD5 ********************** Predict values: tensor(0.0582) True values: tensor(0.) O=C(Cc1ccccc1)OCCc1ccccc1
Tasks: 23 SR-HSE ********************** Predict values: tensor(0.0263) True values: tensor(0.) O=C(Cc1ccccc1)OCCc1ccccc1
Tasks: 24 SR-MMP ********************** Predict values: tensor(0.1254) True values: tensor(0.) O=C(Cc1ccccc1)OCCc1ccccc1
Tasks: 25 SR-p53 ********************** Predict values: tensor(0.0134) True values: tensor(0.) O=C(Cc1ccccc1)OCCc1ccccc1
Tasks: 14 NR-AR ********************** Predict values: tensor(0.0100) True values: tensor(0.) Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl
Tasks: 15 NR-AR-LBD ********************** Predict values: tensor(0.0487) True values: tensor(0.) Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl
Tasks: 16 NR-AhR ********************** Predict values: tensor(0.9118) True values: tensor(1.) Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl
Tasks: 17 NR-Aromatase ********************** Predict values: tensor(0.0758) True values: tensor(0.) Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl
Tasks: 18 NR-ER ********************** Predict values: tensor(0.0407) True values: tensor(0.) Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl
Tasks: 19 NR-ER-LBD ********************** Predict values: tensor(0.1340) True values: tensor(0.) Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl
Tasks: 20 NR-PPAR-gamma ********************** Predict values: tensor(0.6082) True values: tensor(0.) Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl
Tasks: 21 SR-ARE ********************** Predict values: tensor(0.5327) True values: tensor(0.) Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl
Tasks: 22 SR-ATAD5 ********************** Predict values: tensor(0.0251) True values: tensor(0.) Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl
Tasks: 23 SR-HSE ********************** Predict values: tensor(0.1178) True values: tensor(0.) Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl
Tasks: 24 SR-MMP ********************** Predict values: tensor(0.1083) True values: tensor(0.) Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl
Tasks: 25 SR-p53 ********************** Predict values: tensor(0.0358) True values: tensor(0.) Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl
Tasks: 14 NR-AR ********************** Predict values: tensor(0.0204) True values: tensor(0.) CC(=O)CCC(C)C
Tasks: 15 NR-AR-LBD ********************** Predict values: tensor(0.0119) True values: tensor(0.) CC(=O)CCC(C)C
Tasks: 16 NR-AhR ********************** Predict values: tensor(0.0042) True values: tensor(0.) CC(=O)CCC(C)C
Tasks: 17 NR-Aromatase ********************** Predict values: tensor(0.0019) True values: tensor(0.) CC(=O)CCC(C)C
Tasks: 18 NR-ER ********************** Predict values: tensor(0.2886) True values: tensor(0.) CC(=O)CCC(C)C
Tasks: 19 NR-ER-LBD ********************** Predict values: tensor(0.0073) True values: tensor(0.) CC(=O)CCC(C)C
Tasks: 20 NR-PPAR-gamma ********************** Predict values: tensor(0.0083) True values: tensor(0.) CC(=O)CCC(C)C
Tasks: 21 SR-ARE ********************** Predict values: tensor(0.0345) True values: tensor(0.) CC(=O)CCC(C)C
Tasks: 22 SR-ATAD5 ********************** Predict values: tensor(0.0043) True values: tensor(0.) CC(=O)CCC(C)C
Tasks: 23 SR-HSE ********************** Predict values: tensor(0.3533) True values: tensor(0.) CC(=O)CCC(C)C
Tasks: 24 SR-MMP ********************** Predict values: tensor(0.0054) True values: tensor(0.) CC(=O)CCC(C)C
Tasks: 25 SR-p53 ********************** Predict values: tensor(0.0040) True values: tensor(0.) CC(=O)CCC(C)C
Tasks: 14 NR-AR ********************** Predict values: tensor(0.0483) True values: tensor(0.) CCC1(c2ccccc2)C(=O)NC(=O)NC1=O
Tasks: 15 NR-AR-LBD ********************** Predict values: tensor(0.0321) True values: tensor(0.) CCC1(c2ccccc2)C(=O)NC(=O)NC1=O
Tasks: 16 NR-AhR ********************** Predict values: tensor(0.0990) True values: tensor(0.) CCC1(c2ccccc2)C(=O)NC(=O)NC1=O
Tasks: 17 NR-Aromatase ********************** Predict values: tensor(0.0294) True values: tensor(0.) CCC1(c2ccccc2)C(=O)NC(=O)NC1=O
Tasks: 18 NR-ER ********************** Predict values: tensor(0.0677) True values: tensor(0.) CCC1(c2ccccc2)C(=O)NC(=O)NC1=O
Tasks: 19 NR-ER-LBD ********************** Predict values: tensor(0.0097) True values: tensor(0.) CCC1(c2ccccc2)C(=O)NC(=O)NC1=O
Tasks: 20 NR-PPAR-gamma ********************** Predict values: tensor(0.0148) True values: tensor(0.) CCC1(c2ccccc2)C(=O)NC(=O)NC1=O
Tasks: 21 SR-ARE ********************** Predict values: tensor(0.1070) True values: tensor(0.) CCC1(c2ccccc2)C(=O)NC(=O)NC1=O
Tasks: 22 SR-ATAD5 ********************** Predict values: tensor(0.0113) True values: tensor(0.) CCC1(c2ccccc2)C(=O)NC(=O)NC1=O
Tasks: 23 SR-HSE ********************** Predict values: tensor(0.0413) True values: tensor(0.) CCC1(c2ccccc2)C(=O)NC(=O)NC1=O
Tasks: 24 SR-MMP ********************** Predict values: tensor(0.0861) True values: tensor(0.) CCC1(c2ccccc2)C(=O)NC(=O)NC1=O
Tasks: 25 SR-p53 ********************** Predict values: tensor(0.0416) True values: tensor(0.) CCC1(c2ccccc2)C(=O)NC(=O)NC1=O
Tasks: 14 NR-AR ********************** Predict values: tensor(0.0195) True values: tensor(0.) CCC(C)=O
Tasks: 15 NR-AR-LBD ********************** Predict values: tensor(0.0104) True values: tensor(0.) CCC(C)=O
Tasks: 16 NR-AhR ********************** Predict values: tensor(0.0064) True values: tensor(0.) CCC(C)=O
Tasks: 17 NR-Aromatase ********************** Predict values: tensor(0.0023) True values: tensor(0.) CCC(C)=O
Tasks: 18 NR-ER ********************** Predict values: tensor(0.1536) True values: tensor(0.) CCC(C)=O
Tasks: 19 NR-ER-LBD ********************** Predict values: tensor(0.0045) True values: tensor(0.) CCC(C)=O
Tasks: 20 NR-PPAR-gamma ********************** Predict values: tensor(0.0083) True values: tensor(0.) CCC(C)=O
Tasks: 21 SR-ARE ********************** Predict values: tensor(0.0436) True values: tensor(0.) CCC(C)=O
Tasks: 22 SR-ATAD5 ********************** Predict values: tensor(0.0046) True values: tensor(0.) CCC(C)=O
Tasks: 23 SR-HSE ********************** Predict values: tensor(0.0970) True values: tensor(0.) CCC(C)=O
Tasks: 24 SR-MMP ********************** Predict values: tensor(0.0061) True values: tensor(0.) CCC(C)=O
Tasks: 25 SR-p53 ********************** Predict values: tensor(0.0053) True values: tensor(0.) CCC(C)=O
Tasks: 21 SR-ARE ********************** Predict values: tensor(0.2824) True values: tensor(0.) CCOc1c(N2CCOCC2)cnn(C)c1=O
Tasks: 23 SR-HSE ********************** Predict values: tensor(0.0152) True values: tensor(0.) CCOc1c(N2CCOCC2)cnn(C)c1=O
Tasks: 14 NR-AR ********************** Predict values: tensor(0.0161) True values: tensor(0.) CC(=O)CC(C)(C)O
Tasks: 15 NR-AR-LBD ********************** Predict values: tensor(0.0081) True values: tensor(0.) CC(=O)CC(C)(C)O
Tasks: 16 NR-AhR ********************** Predict values: tensor(0.0045) True values: tensor(0.) CC(=O)CC(C)(C)O
Tasks: 17 NR-Aromatase ********************** Predict values: tensor(0.0032) True values: tensor(0.) CC(=O)CC(C)(C)O
Tasks: 18 NR-ER ********************** Predict values: tensor(0.1664) True values: tensor(0.) CC(=O)CC(C)(C)O
Tasks: 19 NR-ER-LBD ********************** Predict values: tensor(0.0042) True values: tensor(0.) CC(=O)CC(C)(C)O
Tasks: 20 NR-PPAR-gamma ********************** Predict values: tensor(0.0058) True values: tensor(0.) CC(=O)CC(C)(C)O
Tasks: 21 SR-ARE ********************** Predict values: tensor(0.0511) True values: tensor(0.) CC(=O)CC(C)(C)O
Tasks: 22 SR-ATAD5 ********************** Predict values: tensor(0.0056) True values: tensor(0.) CC(=O)CC(C)(C)O
Tasks: 23 SR-HSE ********************** Predict values: tensor(0.0750) True values: tensor(0.) CC(=O)CC(C)(C)O
Tasks: 24 SR-MMP ********************** Predict values: tensor(0.0044) True values: tensor(0.) CC(=O)CC(C)(C)O
Tasks: 25 SR-p53 ********************** Predict values: tensor(0.0099) True values: tensor(0.) CC(=O)CC(C)(C)O
Tasks: 14 NR-AR ********************** Predict values: tensor(0.0127) True values: tensor(0.) FC(F)OC(F)(F)C(F)Cl
Tasks: 15 NR-AR-LBD ********************** Predict values: tensor(0.0027) True values: tensor(0.) FC(F)OC(F)(F)C(F)Cl
Tasks: 16 NR-AhR ********************** Predict values: tensor(0.2294) True values: tensor(0.) FC(F)OC(F)(F)C(F)Cl
Tasks: 17 NR-Aromatase ********************** Predict values: tensor(0.0279) True values: tensor(0.) FC(F)OC(F)(F)C(F)Cl
Tasks: 18 NR-ER ********************** Predict values: tensor(0.0358) True values: tensor(0.) FC(F)OC(F)(F)C(F)Cl
Tasks: 19 NR-ER-LBD ********************** Predict values: tensor(0.0087) True values: tensor(0.) FC(F)OC(F)(F)C(F)Cl
Tasks: 20 NR-PPAR-gamma ********************** Predict values: tensor(0.0085) True values: tensor(0.) FC(F)OC(F)(F)C(F)Cl
Tasks: 21 SR-ARE ********************** Predict values: tensor(0.1228) True values: tensor(0.) FC(F)OC(F)(F)C(F)Cl
Tasks: 22 SR-ATAD5 ********************** Predict values: tensor(0.0038) True values: tensor(0.) FC(F)OC(F)(F)C(F)Cl
Tasks: 23 SR-HSE ********************** Predict values: tensor(0.0262) True values: tensor(0.) FC(F)OC(F)(F)C(F)Cl
Tasks: 24 SR-MMP ********************** Predict values: tensor(0.0098) True values: tensor(0.) FC(F)OC(F)(F)C(F)Cl
Tasks: 25 SR-p53 ********************** Predict values: tensor(0.0046) True values: tensor(0.) FC(F)OC(F)(F)C(F)Cl
Tasks: 14 NR-AR ********************** Predict values: tensor(0.0057) True values: tensor(0.) O=S1OCC2C(CO1)C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl
Tasks: 15 NR-AR-LBD ********************** Predict values: tensor(0.0031) True values: tensor(0.) O=S1OCC2C(CO1)C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl
Tasks: 16 NR-AhR ********************** Predict values: tensor(0.2239) True values: tensor(0.) O=S1OCC2C(CO1)C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl
Tasks: 19 NR-ER-LBD ********************** Predict values: tensor(0.6787) True values: tensor(0.) O=S1OCC2C(CO1)C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl
Tasks: 20 NR-PPAR-gamma ********************** Predict values: tensor(0.0079) True values: tensor(0.) O=S1OCC2C(CO1)C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl
Tasks: 21 SR-ARE ********************** Predict values: tensor(0.9360) True values: tensor(1.) O=S1OCC2C(CO1)C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl
Tasks: 22 SR-ATAD5 ********************** Predict values: tensor(0.0107) True values: tensor(0.) O=S1OCC2C(CO1)C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl
Tasks: 24 SR-MMP ********************** Predict values: tensor(0.9845) True values: tensor(1.) O=S1OCC2C(CO1)C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl
Tasks: 14 NR-AR ********************** Predict values: tensor(0.0272) True values: tensor(0.) Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
Tasks: 15 NR-AR-LBD ********************** Predict values: tensor(0.5045) True values: tensor(0.) Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
Tasks: 16 NR-AhR ********************** Predict values: tensor(0.5860) True values: tensor(0.) Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
Tasks: 17 NR-Aromatase ********************** Predict values: tensor(0.3569) True values: tensor(0.) Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
Tasks: 18 NR-ER ********************** Predict values: tensor(0.3486) True values: tensor(0.) Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
Tasks: 19 NR-ER-LBD ********************** Predict values: tensor(0.0651) True values: tensor(0.) Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
Tasks: 20 NR-PPAR-gamma ********************** Predict values: tensor(0.0053) True values: tensor(0.) Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
Tasks: 21 SR-ARE ********************** Predict values: tensor(0.4432) True values: tensor(0.) Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
Tasks: 22 SR-ATAD5 ********************** Predict values: tensor(0.4261) True values: tensor(0.) Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
Tasks: 23 SR-HSE ********************** Predict values: tensor(0.0586) True values: tensor(0.) Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
Tasks: 24 SR-MMP ********************** Predict values: tensor(0.7455) True values: tensor(0.) Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
Tasks: 25 SR-p53 ********************** Predict values: tensor(0.3705) True values: tensor(0.) Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
Tasks: 14 NR-AR ********************** Predict values: tensor(0.0131) True values: tensor(0.) CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1
Tasks: 15 NR-AR-LBD ********************** Predict values: tensor(0.0657) True values: tensor(0.) CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1
Tasks: 17 NR-Aromatase ********************** Predict values: tensor(0.9490) True values: tensor(0.) CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1
Tasks: 19 NR-ER-LBD ********************** Predict values: tensor(0.2446) True values: tensor(0.) CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1
Tasks: 20 NR-PPAR-gamma ********************** Predict values: tensor(0.9272) True values: tensor(0.) CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1
Tasks: 21 SR-ARE ********************** Predict values: tensor(0.5204) True values: tensor(0.) CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1
Tasks: 22 SR-ATAD5 ********************** Predict values: tensor(0.1119) True values: tensor(0.) CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1
Tasks: 23 SR-HSE ********************** Predict values: tensor(0.9106) True values: tensor(0.) CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1
Tasks: 24 SR-MMP ********************** Predict values: tensor(0.9655) True values: tensor(1.) CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1
Tasks: 25 SR-p53 ********************** Predict values: tensor(0.8335) True values: tensor(0.) CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1
Tasks: 14 NR-AR ********************** Predict values: tensor(0.0170) True values: tensor(0.) CCC=O
Tasks: 15 NR-AR-LBD ********************** Predict values: tensor(0.0204) True values: tensor(0.) CCC=O
Tasks: 16 NR-AhR ********************** Predict values: tensor(0.0221) True values: tensor(0.) CCC=O
Tasks: 17 NR-Aromatase ********************** Predict values: tensor(0.0054) True values: tensor(0.) CCC=O
Tasks: 18 NR-ER ********************** Predict values: tensor(0.1385) True values: tensor(0.) CCC=O
Tasks: 19 NR-ER-LBD ********************** Predict values: tensor(0.0080) True values: tensor(0.) CCC=O
Tasks: 20 NR-PPAR-gamma ********************** Predict values: tensor(0.7710) True values: tensor(0.) CCC=O
Tasks: 21 SR-ARE ********************** Predict values: tensor(0.1738) True values: tensor(0.) CCC=O
Tasks: 22 SR-ATAD5 ********************** Predict values: tensor(0.5797) True values: tensor(0.) CCC=O
Tasks: 23 SR-HSE ********************** Predict values: tensor(0.0611) True values: tensor(0.) CCC=O
Tasks: 24 SR-MMP ********************** Predict values: tensor(0.0472) True values: tensor(0.) CCC=O
Tasks: 25 SR-p53 ********************** Predict values: tensor(0.0453) True values: tensor(0.) CCC=O
Tasks: 14 NR-AR ********************** Predict values: tensor(0.0429) True values: tensor(0.) CC(=O)c1cccnc1
Tasks: 15 NR-AR-LBD ********************** Predict values: tensor(0.0043) True values: tensor(0.) CC(=O)c1cccnc1
Tasks: 16 NR-AhR ********************** Predict values: tensor(0.0319) True values: tensor(0.) CC(=O)c1cccnc1
Tasks: 17 NR-Aromatase ********************** Predict values: tensor(0.0676) True values: tensor(0.) CC(=O)c1cccnc1
Tasks: 18 NR-ER ********************** Predict values: tensor(0.0832) True values: tensor(0.) CC(=O)c1cccnc1
Tasks: 19 NR-ER-LBD ********************** Predict values: tensor(0.0067) True values: tensor(0.) CC(=O)c1cccnc1
Tasks: 20 NR-PPAR-gamma ********************** Predict values: tensor(0.0089) True values: tensor(0.) CC(=O)c1cccnc1
Tasks: 21 SR-ARE ********************** Predict values: tensor(0.0374) True values: tensor(0.) CC(=O)c1cccnc1
Tasks: 22 SR-ATAD5 ********************** Predict values: tensor(0.0063) True values: tensor(0.) CC(=O)c1cccnc1
Tasks: 23 SR-HSE ********************** Predict values: tensor(0.0311) True values: tensor(0.) CC(=O)c1cccnc1
Tasks: 24 SR-MMP ********************** Predict values: tensor(0.0074) True values: tensor(0.) CC(=O)c1cccnc1
Tasks: 25 SR-p53 ********************** Predict values: tensor(0.0067) True values: tensor(0.) CC(=O)c1cccnc1
Tasks: 14 NR-AR ********************** Predict values: tensor(0.0075) True values: tensor(0.) NC1=NC(=O)C(c2ccccc2)O1
Tasks: 15 NR-AR-LBD ********************** Predict values: tensor(0.0138) True values: tensor(0.) NC1=NC(=O)C(c2ccccc2)O1
Tasks: 16 NR-AhR ********************** Predict values: tensor(0.0397) True values: tensor(0.) NC1=NC(=O)C(c2ccccc2)O1
Tasks: 17 NR-Aromatase ********************** Predict values: tensor(0.0105) True values: tensor(0.) NC1=NC(=O)C(c2ccccc2)O1
Tasks: 18 NR-ER ********************** Predict values: tensor(0.0427) True values: tensor(0.) NC1=NC(=O)C(c2ccccc2)O1
Tasks: 19 NR-ER-LBD ********************** Predict values: tensor(0.0081) True values: tensor(0.) NC1=NC(=O)C(c2ccccc2)O1
Tasks: 20 NR-PPAR-gamma ********************** Predict values: tensor(0.0151) True values: tensor(0.) NC1=NC(=O)C(c2ccccc2)O1
Tasks: 21 SR-ARE ********************** Predict values: tensor(0.0512) True values: tensor(0.) NC1=NC(=O)C(c2ccccc2)O1
Tasks: 22 SR-ATAD5 ********************** Predict values: tensor(0.0059) True values: tensor(0.) NC1=NC(=O)C(c2ccccc2)O1
Tasks: 23 SR-HSE ********************** Predict values: tensor(0.0910) True values: tensor(0.) NC1=NC(=O)C(c2ccccc2)O1
Tasks: 24 SR-MMP ********************** Predict values: tensor(0.0215) True values: tensor(0.) NC1=NC(=O)C(c2ccccc2)O1
Tasks: 25 SR-p53 ********************** Predict values: tensor(0.0063) True values: tensor(0.) NC1=NC(=O)C(c2ccccc2)O1
Tasks: 14 NR-AR ********************** Predict values: tensor(0.2033) True values: tensor(0.) C1CCC(NC2CCCCC2)CC1
Tasks: 15 NR-AR-LBD ********************** Predict values: tensor(0.0041) True values: tensor(0.) C1CCC(NC2CCCCC2)CC1
Tasks: 16 NR-AhR ********************** Predict values: tensor(0.0488) True values: tensor(0.) C1CCC(NC2CCCCC2)CC1
Tasks: 17 NR-Aromatase ********************** Predict values: tensor(0.1726) True values: tensor(0.) C1CCC(NC2CCCCC2)CC1
Tasks: 18 NR-ER ********************** Predict values: tensor(0.1396) True values: tensor(0.) C1CCC(NC2CCCCC2)CC1
Tasks: 19 NR-ER-LBD ********************** Predict values: tensor(0.0097) True values: tensor(0.) C1CCC(NC2CCCCC2)CC1
Tasks: 20 NR-PPAR-gamma ********************** Predict values: tensor(0.0080) True values: tensor(0.) C1CCC(NC2CCCCC2)CC1
Tasks: 21 SR-ARE ********************** Predict values: tensor(0.0608) True values: tensor(0.) C1CCC(NC2CCCCC2)CC1
Tasks: 22 SR-ATAD5 ********************** Predict values: tensor(0.0062) True values: tensor(0.) C1CCC(NC2CCCCC2)CC1
Tasks: 23 SR-HSE ********************** Predict values: tensor(0.1326) True values: tensor(0.) C1CCC(NC2CCCCC2)CC1
Tasks: 24 SR-MMP ********************** Predict values: tensor(0.0512) True values: tensor(0.) C1CCC(NC2CCCCC2)CC1
Tasks: 25 SR-p53 ********************** Predict values: tensor(0.0229) True values: tensor(0.) C1CCC(NC2CCCCC2)CC1
Tasks: 14 NR-AR ********************** Predict values: tensor(0.0113) True values: tensor(0.) CCNC(=S)NCC
Tasks: 15 NR-AR-LBD ********************** Predict values: tensor(0.0072) True values: tensor(0.) CCNC(=S)NCC
Tasks: 16 NR-AhR ********************** Predict values: tensor(0.0544) True values: tensor(0.) CCNC(=S)NCC
Tasks: 17 NR-Aromatase ********************** Predict values: tensor(0.0099) True values: tensor(0.) CCNC(=S)NCC
Tasks: 18 NR-ER ********************** Predict values: tensor(0.1009) True values: tensor(1.) CCNC(=S)NCC
Tasks: 19 NR-ER-LBD ********************** Predict values: tensor(0.0100) True values: tensor(0.) CCNC(=S)NCC
Tasks: 20 NR-PPAR-gamma ********************** Predict values: tensor(0.0063) True values: tensor(0.) CCNC(=S)NCC
Tasks: 21 SR-ARE ********************** Predict values: tensor(0.0847) True values: tensor(0.) CCNC(=S)NCC
Tasks: 22 SR-ATAD5 ********************** Predict values: tensor(0.0057) True values: tensor(0.) CCNC(=S)NCC
Tasks: 23 SR-HSE ********************** Predict values: tensor(0.6398) True values: tensor(0.) CCNC(=S)NCC
Tasks: 24 SR-MMP ********************** Predict values: tensor(0.0183) True values: tensor(0.) CCNC(=S)NCC
Tasks: 25 SR-p53 ********************** Predict values: tensor(0.0030) True values: tensor(0.) CCNC(=S)NCC
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.7041) True values: tensor(3.1560) CCC1(c2ccccc2)C(=O)NC(=O)NC1=O
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.2302) True values: tensor(2.5370) CCC(O)(COC(N)=O)c1ccccc1
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(1.5661) True values: tensor(1.4050) CC(O)C(=O)O
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.3794) True values: tensor(2.5400) O=C(O)c1c(Cl)ccc(Cl)c1Cl
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(3.2189) True values: tensor(5.2410) Cc1c2oc3c(C)ccc(C(=O)N[C@@H]4C(=O)N[C@H](C(C)C)C(=O)N5CCCC5C(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)O[C@@H]4C)c3nc-2c(C(=O)N[C@@H]2C(=O)N[C@H](C(C)C)C(=O)N3CCCC3C(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)O[C@@H]2C)c(N)c1=O
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.8663) True values: tensor(2.0340) ClCCN(Cc1ccccc1)Cc1ccccc1
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.6529) True values: tensor(3.5510) C[C@H](N)Cc1ccccc1
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(3.7544) True values: tensor(4.1930) CN(CCCl)CCCl
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(3.1334) True values: tensor(3.9150) S=P(N1CC1)(N1CC1)N1CC1
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(3.0367) True values: tensor(2.9860) CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.6759) True values: tensor(3.5110) CN1CCC[C@H]1c1cccnc1
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(1.9820) True values: tensor(2.1050) NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(1.7644) True values: tensor(1.6220) Cc1ncc(COP(=O)(O)O)c(C=O)c1O
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.6619) True values: tensor(3.6450) CC(Cc1ccccc1)NN
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.6035) True values: tensor(2.2030) Cc1cccc(N=Nc2ccc(N(C)C)cc2)c1
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.3898) True values: tensor(1.9770) Cc1cc(=O)[nH]c(=S)[nH]1
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(1.9808) True values: tensor(2.2500) NCCCNCCCN
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(1.5266) True values: tensor(0.9760) NCC(=O)O
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.7007) True values: tensor(3.0910) C=C[C@H]1CN2CC[C@H]1CC2[C@@H](O)c1ccnc2ccc(OC)cc12
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.9920) True values: tensor(3.1990) CC1CN1P(=O)(N1CC1C)N1CC1C
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.7787) True values: tensor(3.1840) CCOC(=O)C1(c2ccccc2)CCN(C)CC1
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.0920) True values: tensor(1.0620) OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(1.4219) True values: tensor(0.5800) CC(O)CO
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.2629) True values: tensor(1.8100) CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@@H]3[C@@H](NC(=N)N)[C@H](O)[C@@H](NC(=N)N)[C@H](O)[C@H]3O)O[C@@H](C)[C@]2(O)C=O)O[C@@H](CO)[C@H](O)[C@H]1O
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.7325) True values: tensor(2.7520) CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.6819) True values: tensor(1.7790) OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.6696) True values: tensor(2.9030) Cn1c(=O)c2[nH]cnc2n(C)c1=O
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.0693) True values: tensor(1.4710) NS(=O)(=O)c1cc2c(cc1Cl)N=CNS2(=O)=O
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.1052) True values: tensor(2.3410) Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(1.6092) True values: tensor(1.2450) O=C(O)c1cccnc1
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.2065) True values: tensor(2.5260) NC(=O)N/N=C/c1ccc([N+](=O)[O-])o1
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(1.8033) True values: tensor(1.8340) OCCc1ccccc1
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(3.3772) True values: tensor(3.5820) CNC(=O)CSP(=S)(OC)OC
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.7301) True values: tensor(2.4750) COc1ccc2c(c1)N(CC(C)CN(C)C)c1ccccc1S2
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(1.9301) True values: tensor(0.6170) CSCC[C@H](N)C(=O)O
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(1.7697) True values: tensor(2.0470) NC(=O)NC(=O)Cc1ccccc1
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(1.9567) True values: tensor(2.0530) Cc1cccc(NC(N)=O)c1
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.9891) True values: tensor(4.0820) CNC(=O)Oc1cccc(C(C)C)c1
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(1.8731) True values: tensor(1.8330) NC(=O)Nc1ccccc1
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(1.6588) True values: tensor(1.6220) O=CO
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(1.6499) True values: tensor(1.3110) CCCCCC=O
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(3.6738) True values: tensor(4.8510) O=c1[nH]cc(N(CCCl)CCCl)c(=O)[nH]1
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.8893) True values: tensor(3.1290) O=c1oc2ccccc2c(O)c1Cc1c(O)c2ccccc2oc1=O
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(1.5258) True values: tensor(0.7550) CO
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.5034) True values: tensor(4.2210) Nc1ncnc2c1ccn2C1OC(CO)C(O)C1O
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(1.8817) True values: tensor(2.1900) O=C(O)c1ccccc1O
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(1.4675) True values: tensor(0.9930) OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(1.6239) True values: tensor(1.2740) CCS(=O)CC
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(1.8917) True values: tensor(1.9240) c1ccccc1
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.6486) True values: tensor(2.7200) CNCCC=C1c2ccccc2CCc2ccccc21
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(1.9495) True values: tensor(1.4480) CCl
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.2711) True values: tensor(1.9070) CCBr
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(1.6965) True values: tensor(1.1960) CC(C)Cl
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(1.7521) True values: tensor(2.1350) CC(Cl)Cl
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.0203) True values: tensor(2.6850) C=C(Cl)Cl
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(1.7838) True values: tensor(1.4320) CC(C)(C)O
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.4274) True values: tensor(3.0980) ClC(Cl)(Br)CBr
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(1.9352) True values: tensor(2.0550) CC(C)(C)C(=O)O
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.7432) True values: tensor(2.8670) CCOC(=O)C1(c2ccccc2)CCCN(C)CC1
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.8545) True values: tensor(3.0580) CC1(C)C(=O)N(Br)C(=O)N1Br
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.7545) True values: tensor(2.5350) CCC(=O)OC(Cc1ccccc1)(c1ccccc1)C(C)CN(C)C
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(1.9871) True values: tensor(0.7710) CC(=O)O[C@]1(C)CCC23CC1C(C)(C)C2CCC3C
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(1.7552) True values: tensor(2.5730) C1=CC2C3C=CC(C3)C2C1
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(1.7625) True values: tensor(1.6710) CCOC(=O)CC(O)(CC(=O)OCC)C(=O)OCC
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(1.7610) True values: tensor(1.4210) C=C[Si](OCC)(OCC)OCC
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.9234) True values: tensor(1.8150) C=CC1OCC2(CO1)COC(C=C)OC2
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(3.8035) True values: tensor(2.1940) CCOP(=O)(OCC)OCC
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.6469) True values: tensor(2.1830) O=P(OCC(Cl)CCl)(OCC(Cl)CCl)OCC(Cl)CCl
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(1.6854) True values: tensor(1.2040) CCO[Si](C)(C)OCC
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(3.1915) True values: tensor(3.2150) CC(C)(C#N)N=NC(C)(C)C#N
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.2903) True values: tensor(2.4120) ClCC1(CCl)COC1
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.5578) True values: tensor(3.1410) CC(C)C#N
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.1359) True values: tensor(2.7000) C=C(C)C=O
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.6227) True values: tensor(2.5400) C=C(Cl)CCl
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(1.5237) True values: tensor(1.4210) CCC(C)=O
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.9587) True values: tensor(2.7350) O=C(Cl)CCl
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.4119) True values: tensor(2.8310) NC(=O)CCl
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(1.6496) True values: tensor(1.4550) CCC(=O)O
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(3.6722) True values: tensor(3.9980) NNC(N)=S
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.0058) True values: tensor(2.9240) ClC(Cl)C(Cl)Cl
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.2928) True values: tensor(1.7780) O=C(Cl)C(Cl)Cl
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.1313) True values: tensor(1.6600) O=C(O)C(Cl)Cl
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.1086) True values: tensor(2.0980) CCC(C)(C)c1cc(O)c(C(C)(C)CC)cc1O
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(1.8468) True values: tensor(2.3670) COS(=O)(=O)c1ccccc1
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.0473) True values: tensor(1.9530) CCC(C)(C)c1ccc(O)cc1
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(1.9364) True values: tensor(2.7370) COS(=O)(=O)c1ccc(C)cc1
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.4532) True values: tensor(2.3840) CC1(N)CCC(C(C)(C)N)CC1
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.4918) True values: tensor(3.2490) C=C(Cl)C(=O)OC
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(1.8943) True values: tensor(1.0610) Nc1ccc2ccccc2c1S(=O)(=O)O
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.2295) True values: tensor(1.5590) O=c1oc(=O)c2ccc3c(=O)oc(=O)c4ccc1c2c43
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(5.0148) True values: tensor(3.2630) CC(=O)CC(c1ccc(Cl)cc1)c1c(O)c2ccccc2oc1=O
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.9905) True values: tensor(5.3560) O=C1c2ccccc2C(=O)C1C(=O)C(c1ccccc1)c1ccccc1
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.2906) True values: tensor(2.4290) O=[N+]([O-])c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.1635) True values: tensor(2.5340) Cc1cccc(C(=O)O)c1O
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.3560) True values: tensor(2.3830) CCCOC(=O)C1c2cc3c(cc2CC(C)C1C(=O)OCCC)OCO3
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(1.8338) True values: tensor(1.5860) Nc1ccc(S(=O)(=O)O)c2cccc(O)c12
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.7122) True values: tensor(2.9770) CCC1CC2CC3c4[nH]c5ccc(OC)cc5c4CCN(C2)C13
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(1.5543) True values: tensor(0.9820) O=C(OC1CCCCC1)c1ccccc1C(=O)OC1CCCCC1
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(1.5891) True values: tensor(1.4120) CCOC(=O)c1ccccc1C(=O)OCC
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.7359) True values: tensor(3.1530) CC(CN(C)C)CN1c2ccccc2Sc2ccccc21
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.5902) True values: tensor(2.1290) O=C(O)Cc1c(Cl)ccc(Cl)c1Cl
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(1.5706) True values: tensor(2.1270) CCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.3483) True values: tensor(2.0360) O=NN(c1ccccc1)c1ccccc1
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(1.9769) True values: tensor(2.2980) ClCc1cccc2ccccc12
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(1.8263) True values: tensor(2.0950) CC(C)COC(=O)c1ccccc1O
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(1.7782) True values: tensor(1.8000) CC(C)CCOC(=O)c1ccccc1O
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(1.9503) True values: tensor(1.6440) CCOC(=O)c1ccccc1N
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.8064) True values: tensor(3.5970) Cc1cc(OC(=O)N(C)C)n(-c2ccccc2)n1
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.1528) True values: tensor(2.1140) Cc1cccc(N)c1C
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.2838) True values: tensor(1.9960) Clc1cccc(Cl)c1Cl
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.1606) True values: tensor(2.1590) Cc1cccc(C)c1N
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(1.8281) True values: tensor(1.7230) CCC(CC)C(=O)O
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.2379) True values: tensor(1.7010) CCN(CC)C(=O)Cl
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.4124) True values: tensor(2.4080) CN(C)Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(1.5885) True values: tensor(1.6350) CC(=O)OC1CCCCC1C(C)(C)C
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.3979) True values: tensor(2.6200) O=[N+]([O-])c1ccccc1O
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.4000) True values: tensor(1.6550) O=C(Cl)c1ccc(Cl)cc1Cl
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.1258) True values: tensor(1.7300) CC(=O)c1ccc(O)cc1O
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(1.6414) True values: tensor(1.3900) CC1CC=CCC1C=O
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.2733) True values: tensor(2.0300) COc1ccccc1N
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.0533) True values: tensor(2.0240) Clc1cccc2ccccc12
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.0875) True values: tensor(1.8870) Oc1cccc2ccccc12
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.2305) True values: tensor(2.3930) O=c1nn[nH]c2ccccc12
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.0270) True values: tensor(1.5950) CC(=O)OC(c1ccccc1)C(Cl)(Cl)Cl
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.2198) True values: tensor(1.6600) Cc1cc(=O)oc2cc(O)ccc12
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.5428) True values: tensor(2.3880) C1CCN2C[C@@H]3C[C@@H](CN4CCCC[C@H]34)[C@@H]2C1
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(1.9805) True values: tensor(1.5570) O=C1CCCCC1C1CCCCC1
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.4302) True values: tensor(2.3990) CN[C@@H](C)[C@@H](O)c1ccccc1
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(1.8432) True values: tensor(1.9890) COC(OC)C(C)c1ccccc1
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(1.8010) True values: tensor(2.1910) COc1ccccc1OC
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.1037) True values: tensor(1.6650) CCN(CC)c1ccc2c(C)cc(=O)oc2c1
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.7021) True values: tensor(2.6270) NC(=O)Nc1ccc([As](Sc2ccccc2C(=O)O)Sc2ccccc2C(=O)O)cc1
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(1.9324) True values: tensor(1.7990) Cc1cccc(N(CCO)CCO)c1
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.3844) True values: tensor(2.8320) CCN(CCNS(C)(=O)=O)c1ccc(N)c(C)c1
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.7056) True values: tensor(2.2610) CN(C)CCOc1ccccc1Cc1ccccc1
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.2023) True values: tensor(2.4740) CCN(CCCl)c1ccccc1
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.0519) True values: tensor(1.8580) c1ccc(-c2ccccc2)cc1
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.0777) True values: tensor(1.7730) N#CCCN(CCO)c1ccccc1
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.1190) True values: tensor(1.9280) c1ccc2c(c1)Cc1ccccc1N2
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(1.9506) True values: tensor(2.3420) C=CCc1ccc(OC)c(OC)c1
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.0940) True values: tensor(2.0920) C=CCc1ccc(OC(C)=O)c(OC)c1
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.6278) True values: tensor(2.3950) C=CCN(CC=C)C(=O)CCl
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.5735) True values: tensor(2.9300) O=C(O)COc1cc(Cl)c(Cl)cc1Cl
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(1.7151) True values: tensor(1.8540) CCOC(=O)c1ccccc1
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.5931) True values: tensor(2.5750) CC(C)OC(=O)COc1ccc(Cl)cc1Cl
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(1.5493) True values: tensor(1.1130) CCCCC(CC)C(=O)OCCOCCOCCOC(=O)C(CC)CCCC
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(1.9591) True values: tensor(1.9200) C=CCc1ccc2c(c1)OCO2
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.0947) True values: tensor(2.7440) O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCCC1
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.1406) True values: tensor(2.2630) O=C(OCCOc1ccc(Cl)cc1Cl)c1ccccc1
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.4334) True values: tensor(1.7920) CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(1.6353) True values: tensor(2.0190) CCCC(O)C(CC)CO
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.1462) True values: tensor(1.6980) c1ccc2sc(SNC3CCCCC3)nc2c1
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.3963) True values: tensor(2.0050) Nc1cc(Cl)ccc1Cl
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.5199) True values: tensor(2.3820) Oc1cc(Cl)c(Cl)cc1Cl
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.6676) True values: tensor(2.9930) ClCC(Cl)CCl
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.4061) True values: tensor(2.5990) S=C1NCCS1
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.4675) True values: tensor(2.4560) CCC(Cc1c(I)cc(I)c(O)c1I)C(=O)O
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(3.2673) True values: tensor(4.7060) Oc1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1O
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.3395) True values: tensor(2.2520) Oc1ccc(Cl)cc1Cc1cc(Cl)ccc1O
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.4619) True values: tensor(2.3200) O=Cc1cc([N+](=O)[O-])ccc1O
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.1946) True values: tensor(2.0220) C/C=C/c1ccc(O)c(OC)c1
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(1.6231) True values: tensor(0.8870) C=C(C)C(=O)OCC
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.3323) True values: tensor(2.7730) CCN(CC)C(=S)SSC(=S)N(CC)CC
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(1.7050) True values: tensor(1.5830) CCOC(=O)C1CC2CC1C1OC21
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(1.5790) True values: tensor(1.7420) CCC(CC)CO
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.0212) True values: tensor(1.5130) ClC(Cl)(Cl)c1ccccc1
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(1.9178) True values: tensor(0.9890) FC(F)(F)c1ccccc1
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.2152) True values: tensor(2.5260) Nc1cccc(C(F)(F)F)c1
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(1.6052) True values: tensor(1.4750) CC1=CCC(C(C)(C)O)CC1
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.2488) True values: tensor(1.6960) O=S(=O)(Cl)c1ccc(Cl)cc1
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(1.7404) True values: tensor(1.9340) CC(C)c1ccccc1
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.0485) True values: tensor(1.8690) O=C(Cl)c1ccccc1
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(1.7424) True values: tensor(1.5430) NC(=O)c1cccnc1
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.3079) True values: tensor(1.9360) Nc1c(Cl)cc([N+](=O)[O-])cc1Cl
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.4229) True values: tensor(3.4510) O=[N+]([O-])c1cccc([N+](=O)[O-])c1
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(1.7923) True values: tensor(1.6580) COC(=O)c1ccc(C)cc1
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(1.6833) True values: tensor(1.9090) CC1=CC=C(C(C)C)CC1
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.1287) True values: tensor(2.5740) O=[N+]([O-])c1ccc(Cl)cc1
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(1.9452) True values: tensor(1.9410) COc1ccc(C(C)=O)cc1
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(1.9478) True values: tensor(1.6130) CCN(CC)CCN
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(1.9339) True values: tensor(2.3670) N#CC1CC=CCC1
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(1.7663) True values: tensor(1.9120) O=Cc1ccccc1
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.3465) True values: tensor(1.9440) N#Cc1cccnc1
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.4964) True values: tensor(2.7600) NNc1ccccc1
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.0065) True values: tensor(3.0380) ONc1ccccc1
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.0247) True values: tensor(1.8110) CCN1CCOCC1
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.3734) True values: tensor(2.7560) O=NN1CCCCC1
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(1.9981) True values: tensor(2.0700) CC(C)(O)Cc1ccccc1
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.1857) True values: tensor(2.2510) CC(C)OC(=O)Nc1cccc(Cl)c1
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(1.7134) True values: tensor(1.2050) CCCC(CC(OCC)OCC)OCC
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(1.7909) True values: tensor(1.6750) COC(Cc1ccccc1)OC
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.0039) True values: tensor(1.4350) O=C=Nc1ccc(Cc2ccc(N=C=O)cc2)cc1
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.2457) True values: tensor(1.9680) COc1ccc(Nc2ccc(OC)cc2)cc1
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.5861) True values: tensor(2.5840) Nc1ccc(Cc2ccc(N)cc2)cc1
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.2510) True values: tensor(2.6870) C1CCC(NC2CCCCC2)CC1
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.0708) True values: tensor(1.9370) c1cc(OCC2CO2)cc(OCC2CO2)c1
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.3135) True values: tensor(3.6600) S=C(Nc1ccccc1)Nc1ccccc1
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(1.8647) True values: tensor(1.2050) O=C(Cc1ccccc1)OCCc1ccccc1
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.0704) True values: tensor(2.3680) CCNc1cccc(C)c1
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.6362) True values: tensor(2.1250) C=CCN(CC=C)CC=C
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(1.8730) True values: tensor(1.5790) CCCCN(CCO)CCO
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.5353) True values: tensor(2.2090) CCCCN(CCO)CCCC
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.6057) True values: tensor(2.3560) CCCCN(CCCC)CCCN
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(1.9195) True values: tensor(1.6440) CCOC(=O)/C=C/c1ccccc1
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(1.7760) True values: tensor(1.7480) CCC(=O)OC/C=C/c1ccccc1
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(1.9470) True values: tensor(1.3970) OCCN1CCNCC1
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(1.8142) True values: tensor(1.6520) Cc1ccc(OC(=O)C(C)C)cc1
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.0060) True values: tensor(2.0300) COc1ccc(CC(=O)O)cc1
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(1.8139) True values: tensor(1.5330) CCCc1ccc(OC)cc1
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(1.5901) True values: tensor(1.5090) CCCCC1CCC(=O)O1
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(1.9281) True values: tensor(1.8270) OC/C=C/c1ccccc1
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(1.7992) True values: tensor(1.7480) O=COC/C=C/c1ccccc1
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(1.6136) True values: tensor(0.9980) CCCCCCCC1CCC(=O)O1
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.0824) True values: tensor(1.4890) Cc1ccc(C#N)cc1
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(1.6301) True values: tensor(1.6540) OCC1CCC(CO)CC1
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(1.8463) True values: tensor(2.8910) C#CC(O)CCC
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(1.5167) True values: tensor(1.5560) COC(=O)CC(C)=O
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(1.5017) True values: tensor(1.5600) CCC(C)OC(C)=O
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(1.5667) True values: tensor(0.9510) CCCC(=O)OCC
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.3629) True values: tensor(2.6220) CCNC(=S)NCC
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(1.6773) True values: tensor(1.7870) CN(CCO)CCO
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(1.7546) True values: tensor(1.4280) CCCCOC(=O)/C=C/C(=O)OCCCC
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(1.8790) True values: tensor(2.1680) CCCCC(CC)CNCC(CC)CCCC
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(1.5956) True values: tensor(1.5350) CC(C)=CCC/C(C)=C\CO
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.4231) True values: tensor(2.6290) Nc1ccc(Cl)cc1
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(1.9056) True values: tensor(1.3090) C=CC(=O)OCC(C)C
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(1.3713) True values: tensor(0.9370) OCCCCC(O)CO
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.5351) True values: tensor(3.0120) ClCC1CO1
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.5530) True values: tensor(3.3510) C#CCBr
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.4864) True values: tensor(2.7480) C=CCN
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.5297) True values: tensor(3.8530) N#CCO
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.8717) True values: tensor(2.9450) O=CCCl
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.5459) True values: tensor(2.4630) O=CC=O
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(4.6421) True values: tensor(5.4060) CC(C)OP(C)(=O)F
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.2914) True values: tensor(2.5980) CC(C)(C)OC(=O)CCl
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(1.7764) True values: tensor(1.9440) CCCCC[Si](Cl)(Cl)Cl
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.4089) True values: tensor(2.1190) CC(C)NC(C)C
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(1.7116) True values: tensor(1.0810) CC(C)OC(C)C
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.4187) True values: tensor(2.3890) O=C1C=CC(=O)O1
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(1.7167) True values: tensor(1.3270) Cc1cccc(C)c1
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.6408) True values: tensor(2.5800) Clc1nc(Cl)nc(Cl)n1
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.0041) True values: tensor(2.3670) Cc1cccnc1
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(1.6682) True values: tensor(0.8850) C=COCC(C)C
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.0072) True values: tensor(1.7380) CN(C)CCCN
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(1.5138) True values: tensor(1.3090) CC(C)OCCO
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.1924) True values: tensor(1.6960) CCCCBr
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(1.9215) True values: tensor(2.3770) NCCCN
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.1415) True values: tensor(2.1320) CCNCC
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(1.4678) True values: tensor(1.6030) CCOC=O
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(1.5891) True values: tensor(1.5520) CC(=O)CCC(C)C
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(1.5725) True values: tensor(1.2520) CCOC(=O)CCCCCCCCC(=O)OCC
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.2867) True values: tensor(2.3650) CC(C)CCON=O
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.6142) True values: tensor(2.2500) N#CCCC#N
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.3145) True values: tensor(2.3170) CCCCNC
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.1078) True values: tensor(1.9480) c1ccncc1
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(1.5813) True values: tensor(1.5570) CC(=O)CCC=C(C)C
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(1.6259) True values: tensor(1.4460) CC(O)CNCC(C)O
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(1.5424) True values: tensor(1.7740) O=C(O)CCSCCC(=O)O
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.3079) True values: tensor(2.8570) CN(C)CCCCCCN(C)C
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(1.7455) True values: tensor(1.1480) O=C(O)CCCCCCCCC(=O)O
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(1.9059) True values: tensor(1.9800) NCCNCCN
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.7123) True values: tensor(3.2800) ClCCOCCCl
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(1.6713) True values: tensor(2.3660) CCCCCCCO
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.6992) True values: tensor(3.4250) ClCCOCOCCCl
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.6544) True values: tensor(1.5220) N#CCCSCCC#N
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(1.8881) True values: tensor(1.7670) NCCNCCNCCN
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(1.7114) True values: tensor(2.2460) CCCCCCOCCO
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.7218) True values: tensor(2.8740) ClCCOCCOCCCl
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(1.5986) True values: tensor(1.7030) CCCCCCCCCC=O
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(1.5883) True values: tensor(1.4570) CCCCOCCOCCO
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(1.7777) True values: tensor(1.6060) CCCCCCCCCCCCCCCCCC(=O)Cl
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(1.9183) True values: tensor(1.6730) CCCCOCCOCCOCCOCCOCCCC
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.8505) True values: tensor(3.5620) CC[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)CC2N(C)C1
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(3.0592) True values: tensor(3.7080) CNC(=O)Oc1ccccc1OC(C)C
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.7742) True values: tensor(4.3540) O=S1OCC2C(CO1)C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.8109) True values: tensor(2.3250) CC(=O)Oc1ccc(C2(c3ccc(OC(C)=O)cc3)C(=O)Nc3ccccc32)cc1
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(3.3353) True values: tensor(3.4360) COC1=CC=C2C3Cc4ccc(OC)c5c4C2(CCN3C)C1O5
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(3.5597) True values: tensor(3.5910) C=CCC1(C(C)CC)C(=O)NC(=O)NC1=O
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(1.7771) True values: tensor(1.7630) C/C(=C/CCC1(C)C2CC3C(C2)C31C)CO
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(1.3441) True values: tensor(0.8440) OCC(CO)(CO)CO
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.4457) True values: tensor(1.9700) O=P(Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.7708) True values: tensor(2.3660) O=P(OCCCl)(OCCCl)OCCCl
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(3.1101) True values: tensor(3.2890) CCNC(=O)CSP(=S)(OC)OC
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(1.5780) True values: tensor(1.5270) CC(=O)CO
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(1.6898) True values: tensor(1.7090) C=C(C)OC
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.6501) True values: tensor(3.0430) O=C(C(Cl)(Cl)Cl)C(Cl)(Cl)Cl
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.3983) True values: tensor(3.2740) O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.3571) True values: tensor(3.1520) O=C1C(Cl)=C(Cl)C(=O)c2ccccc21
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.0402) True values: tensor(1.8540) O=C(Oc1ccccc1)c1ccccc1O
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.0344) True values: tensor(2.1000) CCOC(=O)c1ccccc1O
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(1.8098) True values: tensor(1.4040) Nc1ccccc1C(=O)O
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.3465) True values: tensor(1.3460) Cc1ccc(N)cc1[N+](=O)[O-]
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.2568) True values: tensor(2.0210) Nc1ccc(O)c([N+](=O)[O-])c1
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(1.9435) True values: tensor(1.5850) C/C(=N\O)C(=O)c1ccccc1
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(1.8317) True values: tensor(1.9240) c1ccc2c(c1)CCCC2
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.2738) True values: tensor(2.5550) c1ccc2cnccc2c1
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.0460) True values: tensor(2.0060) O=C1CCc2ccccc2O1
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(1.9508) True values: tensor(1.5350) CCC(=O)OC(C)c1ccccc1
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.1663) True values: tensor(2.8320) Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(4.1222) True values: tensor(3.9590) COC(=O)/C=C(\CC(=O)OC)OP(=O)(OC)OC
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.2043) True values: tensor(3.2460) CN(C)C(=O)OC1=CC(=O)CC(C)(C)C1
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(1.8208) True values: tensor(2.1360) CCOC(CC(OCC)OCC)OCC
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(1.9316) True values: tensor(2.0060) O=C(O)COc1ccccc1
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(1.6652) True values: tensor(1.6970) CCC(=O)OCc1ccccc1
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(1.6539) True values: tensor(1.6490) CCC(=O)OCCc1ccccc1
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(1.6654) True values: tensor(1.5790) CC(=O)OCCCc1ccccc1
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(1.9029) True values: tensor(1.8910) CC(=O)Oc1ccccc1
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(1.8249) True values: tensor(1.6930) COc1ccc(CC(C)=O)cc1
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(1.5586) True values: tensor(1.1260) C=COC(=O)CCC
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(1.7452) True values: tensor(1.6150) CCC=O
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(1.9051) True values: tensor(1.6640) CC(=O)CC(C)(C)O
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.3955) True values: tensor(2.8550) C=CCOC(=O)CCCCC
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(1.5448) True values: tensor(0.8940) CC(=O)OCCC(C)C
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.4836) True values: tensor(2.2260) C=CCNCC=C
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.4897) True values: tensor(2.3290) CCC1(CC)C(=O)NCC(C)C1=O
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(3.1899) True values: tensor(1.9200) CC1CCC2(NC1)OC1CC3C4CC=C5C[C@@H](O)CCC5(C)C4CCC3(C)C1C2C
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.7510) True values: tensor(2.6700) CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.0336) True values: tensor(1.7920) O=S1(=O)CCCC1
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(4.3888) True values: tensor(5.2360) CCOP(=O)(OCC)SCCSCC
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(1.5862) True values: tensor(1.3070) CC(=O)N(C)C
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.0149) True values: tensor(2.7840) CCCCN(CCCC)S(=O)(=O)c1ccc(Cl)cc1
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(3.0284) True values: tensor(2.4350) COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CCN1C
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(1.8109) True values: tensor(1.5390) O=C(Nc1ccc(Nc2ccc(NC(=O)c3ccccc3)c3c2C(=O)c2ccccc2C3=O)c2c1C(=O)c1ccccc1C2=O)c1ccccc1
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.4314) True values: tensor(2.9940) CCCCC1C(=O)N(c2ccccc2)N(c2ccc(O)cc2)C1=O
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(3.0237) True values: tensor(3.5960) C/C=C1/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3CC[C@@H](OC1=O)C23
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.1035) True values: tensor(2.3050) O=C(c1ccc(O)cc1O)c1ccc(O)cc1O
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.1349) True values: tensor(2.0510) O=C1c2ccccc2C(=O)N1SC(Cl)(Cl)Cl
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.2915) True values: tensor(1.9080) Nc1cccc(-n2ccccc2=O)c1
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.1945) True values: tensor(1.4000) c1ccc(Nc2ccc3ccccc3c2)cc1
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.1485) True values: tensor(2.5480) CCCCCCc1ccc(O)cc1O
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.5579) True values: tensor(2.8690) CCN(CC)CC(=O)Nc1c(C)cccc1C
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.3334) True values: tensor(1.7770) CC(C)Nc1nc(Cl)nc(NC(C)C)n1
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(1.6167) True values: tensor(1.6090) CCC(=O)OCC(COC(=O)CC)OC(=O)CC
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(1.7468) True values: tensor(1.4650) CCN(CCO)CCO
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.8021) True values: tensor(3.4310) ClCCOP(OCCCl)OCCCl
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(1.9057) True values: tensor(1.7870) NCCN1CCNCC1
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.2542) True values: tensor(3.4820) N#CCc1ccc(Cl)cc1
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(1.9637) True values: tensor(2.0810) C=CCc1ccc(OC)cc1
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.3537) True values: tensor(1.9920) C=Cc1ccc(C)nc1
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(1.4776) True values: tensor(1.0670) CCCCC(CC)COC(=O)/C=C/C(=O)OCC(CC)CCCC
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(1.9881) True values: tensor(2.1540) C=CC(=O)OCCCC
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(1.7858) True values: tensor(1.7720) CC1CC2OC2CC1COC(=O)C1CC2OC2CC1C
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(1.5682) True values: tensor(1.3990) CCCCCCCCC1OC1CCCCCCCC(=O)OCC(CC)CCCC
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.2302) True values: tensor(2.6190) O=C1CSC(=S)N1
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(1.4437) True values: tensor(1.3860) CCCCC(CC)COC(=O)/C=C\C(=O)OCC(CC)CCCC
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(1.3689) True values: tensor(0.5830) CC(=O)NCCO
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(1.5570) True values: tensor(0.6010) CCCCCCOC(C)=O
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(1.6264) True values: tensor(1.6080) CCCCCCCCCO
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(1.6669) True values: tensor(1.6360) COCCOCCOCCOCCOC
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(3.4297) True values: tensor(3.7300) O=C1C2(Cl)C3(Cl)C4(Cl)C(Cl)(Cl)C5(Cl)C3(Cl)C1(Cl)C5(Cl)C24Cl
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(3.4910) True values: tensor(2.4750) C=CCN1CC[C@]23CCCCC2[C@H]1Cc1ccc(O)cc13
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.8138) True values: tensor(2.5790) COc1cc2[nH]c(C)c(CCN3CCN(c4ccccc4)CC3)c2cc1OC
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.1463) True values: tensor(3.1590) C=C1CC1CC(N)C(=O)O
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.3001) True values: tensor(2.0050) c1ccc2c(c1)-c1cccc3cccc-2c13
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(1.8416) True values: tensor(1.7940) C1COCCOCCOCCO1
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(3.0421) True values: tensor(2.8660) CN1CC[C@@]23CCCCC2[C@@H]1Cc1ccc(O)cc13
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(3.3760) True values: tensor(4.6410) COP(=S)(OC)Oc1ccc([N+](=O)[O-])cc1
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(4.5199) True values: tensor(5.4160) CCOP(=S)(OCC)SCSCC
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(3.0398) True values: tensor(4.5370) CCOP(=S)(OCC)OCCSCC
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.4892) True values: tensor(2.4400) CN[C@@H](C)[C@H](O)c1ccccc1
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.8696) True values: tensor(3.0660) COP(=S)(NC(C)C)Oc1ccc(Cl)cc1Cl
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(3.6606) True values: tensor(3.1290) N#CC(CCN1CCC(C(N)=O)(N2CCCCC2)CC1)(c1ccccc1)c1ccccc1
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.5327) True values: tensor(4.3050) C[C@@H]1Cc2c(Cl)cc(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)c(O)c2C(=O)O1
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.7563) True values: tensor(1.9980) CN(C)CCCN1c2ccccc2CCc2cc(O)ccc21
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(3.4821) True values: tensor(4.2010) CNC(=O)Oc1cc(C)c(N(C)C)c(C)c1
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.2871) True values: tensor(3.4520) Nc1c2c(nc3ccccc13)CCCC2
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.2622) True values: tensor(2.7900) CC(=O)Oc1cc(C(F)(F)F)ccc1C(=O)O
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(3.8558) True values: tensor(3.7090) CCCCN(CCCC)C(=O)CF
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(3.9675) True values: tensor(4.8000) O=[N+]([O-])c1ccc2[nH]c(C(F)(F)F)nc2c1
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.2388) True values: tensor(2.3600) CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(3.7518) True values: tensor(4.6500) O=[As](Cl)(Cl)/C=C/Cl
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(1.8587) True values: tensor(1.7900) CCCCNC(=O)NS(=O)(=O)c1ccc(N)cc1
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(1.5958) True values: tensor(1.9990) COCCOc1cnc(NS(=O)(=O)c2ccccc2)nc1
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.0074) True values: tensor(3.3780) CC(=O)c1cccnc1
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(3.4480) True values: tensor(3.1220) COP(=S)(OC)Oc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.6975) True values: tensor(2.6020) CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.4606) True values: tensor(2.6660) Nc1cc(N)cc(C(F)(F)F)c1